5-[(2-carboxy-1-phenylethyl)carbamoyl]-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid

C19H20N2O6 — CID 91832667

IUPAC5-[(2-carboxy-1-phenylethyl)carbamoyl]-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c(=O)c(C(=O)NC(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C19H20N2O6/c1-11(2)21-9-13(17(24)14(10-21)19(26)27)18(25)20-15(8-16(22)23)12-6-4-3-5-7-12/h3-7,9-11,15H,8H2,1-2H3,(H,20,25)(H,22,23)(H,26,27)
InChIKeyGJERZRCRXJEBMW-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.07
Rot. Bonds7

About 5-[(2-carboxy-1-phenylethyl)carbamoyl]-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid

5-[(2-carboxy-1-phenylethyl)carbamoyl]-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid (PubChem CID 91832667) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is 5-[(2-carboxy-1-phenylethyl)carbamoyl]-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-carboxy-1-phenylethyl)carbamoyl]-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid
PubChem CID91832667
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name5-[(2-carboxy-1-phenylethyl)carbamoyl]-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c(=O)c(C(=O)NC(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C19H20N2O6/c1-11(2)21-9-13(17(24)14(10-21)19(26)27)18(25)20-15(8-16(22)23)12-6-4-3-5-7-12/h3-7,9-11,15H,8H2,1-2H3,(H,20,25)(H,22,23)(H,26,27)
InChIKeyGJERZRCRXJEBMW-UHFFFAOYSA-N
XLogP2.07
TPSA125.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(1S)-2-carboxy-1-phenylethyl]carbamoyl]-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid
CID 124751395
3-benzamido-3-phenylpropanoic acid
CID 2834576
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
3-N-[(4-chlorophenyl)-phenylmethyl]-5-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3,5-dicarboxamide
CID 45228304
(3R)-3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-phenylpropanoic acid
CID 99933375
3-[(2-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 45461472
3-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 61159315
3-[(7-butoxy-4-oxoquinolizine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 21364113
(3R)-3-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 129249183
3-[(2,4-dimethoxybenzoyl)amino]-3-phenylpropanoic acid
CID 45461179
N-[3-(butan-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 4806734
(3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoic acid
CID 1251231

Frequently Asked Questions

What is the IUPAC name of 5-[(2-carboxy-1-phenylethyl)carbamoyl]-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid?
The IUPAC name of 5-[(2-carboxy-1-phenylethyl)carbamoyl]-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid (CID 91832667) is 5-[(2-carboxy-1-phenylethyl)carbamoyl]-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(2-carboxy-1-phenylethyl)carbamoyl]-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid?
The canonical SMILES for 5-[(2-carboxy-1-phenylethyl)carbamoyl]-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid is CC(C)n1cc(C(=O)O)c(=O)c(C(=O)NC(CC(=O)O)c2ccccc2)c1.
What is the InChIKey of 5-[(2-carboxy-1-phenylethyl)carbamoyl]-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid?
The InChIKey is GJERZRCRXJEBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-11(2)21-9-13(17(24)14(10-21)19(26)27)18(25)20-15(8-16(22)23)12-6-4-3-5-7-12/h3-7,9-11,15H,8H2,1-2H3,(H,20,25)(H,22,23)(H,26,27).
What are the key properties of 5-[(2-carboxy-1-phenylethyl)carbamoyl]-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid?
5-[(2-carboxy-1-phenylethyl)carbamoyl]-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid has a molecular weight of 372.38 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-carboxy-1-phenylethyl)carbamoyl]-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 91832667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).