(2S)-2-hydroxy-3-[[(2S)-2-[[(2S)-1-oxo-1-(2-phenoxyethoxy)-4-phenylbutan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid

C30H34N2O7 — CID 70054467

IUPAC(2S)-2-hydroxy-3-[[(2S)-2-[[(2S)-1-oxo-1-(2-phenoxyethoxy)-4-phenylbutan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)[C@H](Cc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)OCCOc1ccccc1
InChIInChI=1S/C30H34N2O7/c33-27(29(35)36)21-31-28(34)26(20-23-12-6-2-7-13-23)32-25(17-16-22-10-4-1-5-11-22)30(37)39-19-18-38-24-14-8-3-9-15-24/h1-15,25-27,32-33H,16-21H2,(H,31,34)(H,35,36)/t25-,26-,27-/m0/s1
InChIKeyFFFGPXRETDRYMA-QKDODKLFSA-N
MW534.61 g/mol
LogP2.37
Rot. Bonds16

About (2S)-2-hydroxy-3-[[(2S)-2-[[(2S)-1-oxo-1-(2-phenoxyethoxy)-4-phenylbutan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid

(2S)-2-hydroxy-3-[[(2S)-2-[[(2S)-1-oxo-1-(2-phenoxyethoxy)-4-phenylbutan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 70054467) has the molecular formula C30H34N2O7 and a molecular weight of 534.61 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[[(2S)-2-[[(2S)-1-oxo-1-(2-phenoxyethoxy)-4-phenylbutan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[[(2S)-2-[[(2S)-1-oxo-1-(2-phenoxyethoxy)-4-phenylbutan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid
PubChem CID70054467
Molecular FormulaC30H34N2O7
Molecular Weight534.61 g/mol
Exact Mass534.24
IUPAC Name(2S)-2-hydroxy-3-[[(2S)-2-[[(2S)-1-oxo-1-(2-phenoxyethoxy)-4-phenylbutan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)[C@H](Cc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)OCCOc1ccccc1
InChIInChI=1S/C30H34N2O7/c33-27(29(35)36)21-31-28(34)26(20-23-12-6-2-7-13-23)32-25(17-16-22-10-4-1-5-11-22)30(37)39-19-18-38-24-14-8-3-9-15-24/h1-15,25-27,32-33H,16-21H2,(H,31,34)(H,35,36)/t25-,26-,27-/m0/s1
InChIKeyFFFGPXRETDRYMA-QKDODKLFSA-N
XLogP2.37
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-hydroxy-3-[[(2S)-2-[[(2S)-1-oxo-1-(2-phenoxyethoxy)-4-phenylbutan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[[(2S)-2-[[1-oxo-1-(2-phenoxyethoxy)-3-phenylpropan-2-yl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid
CID 18604372
(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-phenylpropanoic acid
CID 15228253
(2S)-3-[(2-amino-4-phenylbutanoyl)amino]-2-hydroxypropanoic acid
CID 107835779
(2S)-2-hydroxy-3-(3-phenoxypropylcarbamoylamino)propanoic acid
CID 107839669
benzyl N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]carbamate
CID 2973242
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 68754713
N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]benzamide
CID 3880826
(2R)-2-amino-N-(2-phenoxyethyl)-3-phenylpropanamide
CID 78984684
2-hydroxy-3-(phenoxycarbonylamino)propanoic acid
CID 66167293
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
3-[(2-benzyl-3-phosphonopropanoyl)amino]-2-hydroxypropanoic acid
CID 70066933
N-(3-amino-2-hydroxy-3-oxopropyl)-4-phenoxybutanamide
CID 107261214

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[[(2S)-2-[[(2S)-1-oxo-1-(2-phenoxyethoxy)-4-phenylbutan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[[(2S)-2-[[(2S)-1-oxo-1-(2-phenoxyethoxy)-4-phenylbutan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid (CID 70054467) is (2S)-2-hydroxy-3-[[(2S)-2-[[(2S)-1-oxo-1-(2-phenoxyethoxy)-4-phenylbutan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[[(2S)-2-[[(2S)-1-oxo-1-(2-phenoxyethoxy)-4-phenylbutan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[[(2S)-2-[[(2S)-1-oxo-1-(2-phenoxyethoxy)-4-phenylbutan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid is O=C(NC[C@H](O)C(=O)O)[C@H](Cc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)OCCOc1ccccc1.
What is the InChIKey of (2S)-2-hydroxy-3-[[(2S)-2-[[(2S)-1-oxo-1-(2-phenoxyethoxy)-4-phenylbutan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is FFFGPXRETDRYMA-QKDODKLFSA-N. The full InChI is InChI=1S/C30H34N2O7/c33-27(29(35)36)21-31-28(34)26(20-23-12-6-2-7-13-23)32-25(17-16-22-10-4-1-5-11-22)30(37)39-19-18-38-24-14-8-3-9-15-24/h1-15,25-27,32-33H,16-21H2,(H,31,34)(H,35,36)/t25-,26-,27-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[[(2S)-2-[[(2S)-1-oxo-1-(2-phenoxyethoxy)-4-phenylbutan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid?
(2S)-2-hydroxy-3-[[(2S)-2-[[(2S)-1-oxo-1-(2-phenoxyethoxy)-4-phenylbutan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 534.61 g/mol, XLogP of 2.37, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[[(2S)-2-[[(2S)-1-oxo-1-(2-phenoxyethoxy)-4-phenylbutan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 70054467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).