Molecule

(2S)-2-acetamido-3-phenylpropyl (2S)-3-phenyl-2-(phenylformamido)propanoate

AlkaPlorer ID: AK018921

Synonym: None

IUPAC Name: [(2S)-2-acetamido-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate

Structure

SMILES: CC(=O)N[C@H](COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)CC1=CC=CC=C1

InChI: InChI=1S/C27H28N2O4/c1-20(30)28-24(17-21-11-5-2-6-12-21)19-33-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,30)(H,29,31)/t24-,25-/m0/s1

InChIKey: UBQCFEASTTXIKB-DQEYMECFSA-N

Reference

PubChem CID: 46222163

SuperNatural Ⅲ: SN0366036-02

NPASS: NPC4974

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Daphniphyllum calycinum	Daphniphyllum	Daphniphyllaceae	Saxifragales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Psydrax livida	Psydrax	Rubiaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Crotalaria laburnifolia	Crotalaria	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Melampodium argophyllum	Melampodium	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Xylosalsola arbuscula	Xylosalsola	Chenopodiaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Arctotheca calendula	Arctotheca	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ozothamnus obcordatus	Ozothamnus	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Meloidogyne incognita	Meloidogyne	Meloidogynidae	Rhabditida	Chromadorea	Nematoda	Metazoa	Eukaryota
Carcinus maenas	Carcinus	Carcinidae	Decapoda	Malacostraca	Arthropoda	Metazoa	Eukaryota
Isodon sculponeatus	Isodon	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Danae racemosa	Danae	Asparagaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 444.5310000000002

TPSA？: 84.5

MolLogP？: 3.3183000000000007

Number of H-Donors: 2

Number of H-Acceptors: 4

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Bel-7402	IC50	79100.0	nM	10.1016/j.bmcl.2012.01.101
Homo sapiens	HeLa	IC50	71520.0	nM	10.1016/j.bmcl.2012.01.101
Homo sapiens	MCF7	IC50	48620.0	nM	10.1016/j.bmcl.2012.01.101
None	No relevant target	Solubility	485.02	ug.mL-1	10.1016/j.bmcl.2012.01.101