(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid

C18H19NO4 — CID 6544472

IUPAC(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
SMILESCN(C(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H19NO4/c1-19(18(22)23-13-15-10-6-3-7-11-15)16(17(20)21)12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyJDGXKNMKNMSHRJ-INIZCTEOSA-N
MW313.35 g/mol
LogP2.95
Rot. Bonds6

About (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid

(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid (PubChem CID 6544472) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
PubChem CID6544472
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
SMILESCN(C(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H19NO4/c1-19(18(22)23-13-15-10-6-3-7-11-15)16(17(20)21)12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyJDGXKNMKNMSHRJ-INIZCTEOSA-N
XLogP2.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[methyl(phenylmethoxycarbonyl)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-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid (CID 6544472) is (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid is CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is JDGXKNMKNMSHRJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19NO4/c1-19(18(22)23-13-15-10-6-3-7-11-15)16(17(20)21)12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3,(H,20,21)/t16-/m0/s1.
What are the key properties of (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid?
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 313.35 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 6544472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).