(3S)-3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid

C17H19N3O5 — CID 90094051

IUPAC(3S)-3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
SMILESCOc1cc(OC)nc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)n1
InChIInChI=1S/C17H19N3O5/c1-10-6-4-5-7-11(10)12(8-15(21)22)18-17(23)16-19-13(24-2)9-14(20-16)25-3/h4-7,9,12H,8H2,1-3H3,(H,18,23)(H,21,22)/t12-/m0/s1
InChIKeyPRFYBSDIVBGSFK-LBPRGKRZSA-N
MW345.36 g/mol
LogP1.75
Rot. Bonds7

About (3S)-3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 90094051) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is (3S)-3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
PubChem CID90094051
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name(3S)-3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
SMILESCOc1cc(OC)nc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)n1
InChIInChI=1S/C17H19N3O5/c1-10-6-4-5-7-11(10)12(8-15(21)22)18-17(23)16-19-13(24-2)9-14(20-16)25-3/h4-7,9,12H,8H2,1-3H3,(H,18,23)(H,21,22)/t12-/m0/s1
InChIKeyPRFYBSDIVBGSFK-LBPRGKRZSA-N
XLogP1.75
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]-3-(2-methylphenyl)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 (3S)-3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid (CID 90094051) is (3S)-3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid is COc1cc(OC)nc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)n1.
What is the InChIKey of (3S)-3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is PRFYBSDIVBGSFK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-10-6-4-5-7-11(10)12(8-15(21)22)18-17(23)16-19-13(24-2)9-14(20-16)25-3/h4-7,9,12H,8H2,1-3H3,(H,18,23)(H,21,22)/t12-/m0/s1.
What are the key properties of (3S)-3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 345.36 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 90094051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).