(2S)-2-[[4-[[benzyl(ethoxycarbonyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid

C27H28N2O5 — CID 23723066

IUPAC(2S)-2-[[4-[[benzyl(ethoxycarbonyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESCCOC(=O)N(Cc1ccccc1)Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C27H28N2O5/c1-2-34-27(33)29(18-21-11-7-4-8-12-21)19-22-13-15-23(16-14-22)25(30)28-24(26(31)32)17-20-9-5-3-6-10-20/h3-16,24H,2,17-19H2,1H3,(H,28,30)(H,31,32)/t24-/m0/s1
InChIKeyXPDYLLPTFMACQB-DEOSSOPVSA-N
MW460.53 g/mol
LogP4.27
Rot. Bonds10

About (2S)-2-[[4-[[benzyl(ethoxycarbonyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[4-[[benzyl(ethoxycarbonyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 23723066) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is (2S)-2-[[4-[[benzyl(ethoxycarbonyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[benzyl(ethoxycarbonyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID23723066
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name(2S)-2-[[4-[[benzyl(ethoxycarbonyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESCCOC(=O)N(Cc1ccccc1)Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C27H28N2O5/c1-2-34-27(33)29(18-21-11-7-4-8-12-21)19-22-13-15-23(16-14-22)25(30)28-24(26(31)32)17-20-9-5-3-6-10-20/h3-16,24H,2,17-19H2,1H3,(H,28,30)(H,31,32)/t24-/m0/s1
InChIKeyXPDYLLPTFMACQB-DEOSSOPVSA-N
XLogP4.27
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[4-[[benzyl(ethoxycarbonyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[benzyl(ethoxycarbonyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[[benzyl(ethoxycarbonyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid (CID 23723066) is (2S)-2-[[4-[[benzyl(ethoxycarbonyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[benzyl(ethoxycarbonyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[[benzyl(ethoxycarbonyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid is CCOC(=O)N(Cc1ccccc1)Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[[benzyl(ethoxycarbonyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is XPDYLLPTFMACQB-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-2-34-27(33)29(18-21-11-7-4-8-12-21)19-22-13-15-23(16-14-22)25(30)28-24(26(31)32)17-20-9-5-3-6-10-20/h3-16,24H,2,17-19H2,1H3,(H,28,30)(H,31,32)/t24-/m0/s1.
What are the key properties of (2S)-2-[[4-[[benzyl(ethoxycarbonyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[4-[[benzyl(ethoxycarbonyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 460.53 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[benzyl(ethoxycarbonyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 23723066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).