(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoic acid

C18H19NO4 — CID 71454723

IUPAC(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H19NO4/c1-13(20)19-17(18(21)22)11-14-7-9-16(10-8-14)23-12-15-5-3-2-4-6-15/h2-10,17H,11-12H2,1H3,(H,19,20)(H,21,22)/t17-/m0/s1
InChIKeyVCXXRMRBSJAWIA-KRWDZBQOSA-N
MW313.35 g/mol
LogP2.40
Rot. Bonds7

About (2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoic acid

(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 71454723) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID71454723
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H19NO4/c1-13(20)19-17(18(21)22)11-14-7-9-16(10-8-14)23-12-15-5-3-2-4-6-15/h2-10,17H,11-12H2,1H3,(H,19,20)(H,21,22)/t17-/m0/s1
InChIKeyVCXXRMRBSJAWIA-KRWDZBQOSA-N
XLogP2.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-acetamido-3-(4-phenylmethoxyphenyl)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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoic acid (CID 71454723) is (2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoic acid is CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is VCXXRMRBSJAWIA-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO4/c1-13(20)19-17(18(21)22)11-14-7-9-16(10-8-14)23-12-15-5-3-2-4-6-15/h2-10,17H,11-12H2,1H3,(H,19,20)(H,21,22)/t17-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoic acid?
(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 313.35 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 71454723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).