(2S,3S)-3-methyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]pentanoic acid

C12H16N2O4 — CID 103850155

IUPAC(2S,3S)-3-methyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cc[nH]c(=O)c1)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-3-7(2)10(12(17)18)14-11(16)8-4-5-13-9(15)6-8/h4-7,10H,3H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t7-,10-/m0/s1
InChIKeyHHNAVHSPKUWWPV-XVKPBYJWSA-N
MW252.27 g/mol
LogP0.60
Rot. Bonds5

About (2S,3S)-3-methyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]pentanoic acid

(2S,3S)-3-methyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]pentanoic acid (PubChem CID 103850155) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]pentanoic acid
PubChem CID103850155
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2S,3S)-3-methyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cc[nH]c(=O)c1)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-3-7(2)10(12(17)18)14-11(16)8-4-5-13-9(15)6-8/h4-7,10H,3H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t7-,10-/m0/s1
InChIKeyHHNAVHSPKUWWPV-XVKPBYJWSA-N
XLogP0.60
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-(1H-indole-5-carbonylamino)-3-methylpentanoic acid
CID 7096551
N-(3-methylbutan-2-yl)-2-oxo-1H-pyridine-4-carboxamide
CID 103762776
(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107728036
2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid
CID 24703750
2-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylpentanoic acid
CID 107674660
2-[(3-carbamoylbenzoyl)amino]-3-methylpentanoic acid
CID 60858023
2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 16774745
2-[(3,5-dibromobenzoyl)amino]-3-methylpentanoic acid
CID 114022455
2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107702327
(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid
CID 119193795
4-methyl-3-[(2-oxo-1H-pyridine-4-carbonyl)amino]pentanoic acid
CID 114039670
(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 61174170

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]pentanoic acid (CID 103850155) is (2S,3S)-3-methyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)c1cc[nH]c(=O)c1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]pentanoic acid?
The InChIKey is HHNAVHSPKUWWPV-XVKPBYJWSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-7(2)10(12(17)18)14-11(16)8-4-5-13-9(15)6-8/h4-7,10H,3H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t7-,10-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]pentanoic acid?
(2S,3S)-3-methyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]pentanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 103850155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).