(2S)-2-amino-3-(2-benzoylpyrimidin-4-yl)propanoic acid

C14H13N3O3 — CID 10849719

IUPAC(2S)-2-amino-3-(2-benzoylpyrimidin-4-yl)propanoic acid
SMILESN[C@@H](Cc1ccnc(C(=O)c2ccccc2)n1)C(=O)O
InChIInChI=1S/C14H13N3O3/c15-11(14(19)20)8-10-6-7-16-13(17-10)12(18)9-4-2-1-3-5-9/h1-7,11H,8,15H2,(H,19,20)/t11-/m0/s1
InChIKeyURJPNQKFMXFUTM-NSHDSACASA-N
MW271.28 g/mol
LogP0.66
Rot. Bonds5

About (2S)-2-amino-3-(2-benzoylpyrimidin-4-yl)propanoic acid

(2S)-2-amino-3-(2-benzoylpyrimidin-4-yl)propanoic acid (PubChem CID 10849719) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is (2S)-2-amino-3-(2-benzoylpyrimidin-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2-benzoylpyrimidin-4-yl)propanoic acid
PubChem CID10849719
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name(2S)-2-amino-3-(2-benzoylpyrimidin-4-yl)propanoic acid
SMILESN[C@@H](Cc1ccnc(C(=O)c2ccccc2)n1)C(=O)O
InChIInChI=1S/C14H13N3O3/c15-11(14(19)20)8-10-6-7-16-13(17-10)12(18)9-4-2-1-3-5-9/h1-7,11H,8,15H2,(H,19,20)/t11-/m0/s1
InChIKeyURJPNQKFMXFUTM-NSHDSACASA-N
XLogP0.66
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-3-(2-benzoylpyrimidin-4-yl)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

methyl (2S)-2-benzamido-3-(2-benzoylpyrimidin-4-yl)propanoate
CID 10715364
(2S)-2-amino-3-pyridin-2-ylpropanoic acid;hydrochloride
CID 46705394
(2S)-2-amino-3-(4-benzoylphenyl)propanoic acid;hydrochloride
CID 156593693
2-amino-3-[4-(hydroxymethyl)-2-pyridinyl]propanoic acid
CID 55268385
(2R)-2-amino-3-(4-methyl-2-pyridinyl)propanoic acid
CID 55293351
2-amino-3-(4-methyl-2-pyridinyl)propanoic acid
CID 55267483
(2S)-2-amino-3-(6-formyl-2-pyridinyl)propanoic acid
CID 55297066
sodium;(2R)-2-amino-3-phenylpropanoic acid;chloride
CID 174870632
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-3-(4-methyl-6-pyridin-2-ylpyrimidin-2-yl)propanoic acid
CID 116895897
2-amino-3-[4-(2-fluoroethyl)-2-pyridinyl]propanoic acid
CID 69490346
(2S)-2-amino-3-(1-quinolin-4-yltriazol-4-yl)propanoic acid
CID 171933592

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2-benzoylpyrimidin-4-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2-benzoylpyrimidin-4-yl)propanoic acid (CID 10849719) is (2S)-2-amino-3-(2-benzoylpyrimidin-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2-benzoylpyrimidin-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2-benzoylpyrimidin-4-yl)propanoic acid is N[C@@H](Cc1ccnc(C(=O)c2ccccc2)n1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2-benzoylpyrimidin-4-yl)propanoic acid?
The InChIKey is URJPNQKFMXFUTM-NSHDSACASA-N. The full InChI is InChI=1S/C14H13N3O3/c15-11(14(19)20)8-10-6-7-16-13(17-10)12(18)9-4-2-1-3-5-9/h1-7,11H,8,15H2,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2-benzoylpyrimidin-4-yl)propanoic acid?
(2S)-2-amino-3-(2-benzoylpyrimidin-4-yl)propanoic acid has a molecular weight of 271.28 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2-benzoylpyrimidin-4-yl)propanoic acid is sourced from PubChem (CID 10849719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).