(2S,3S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methylpentanoic acid

C14H20N2O4 — CID 61137076

IUPAC(2S,3S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1c(C)cc(C)[nH]c1=O)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-5-7(2)11(14(19)20)16-13(18)10-8(3)6-9(4)15-12(10)17/h6-7,11H,5H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)/t7-,11-/m0/s1
InChIKeyJTDTUYTYTYYWFR-CPCISQLKSA-N
MW280.32 g/mol
LogP1.22
Rot. Bonds5

About (2S,3S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methylpentanoic acid

(2S,3S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 61137076) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S,3S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methylpentanoic acid
PubChem CID61137076
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2S,3S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1c(C)cc(C)[nH]c1=O)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-5-7(2)11(14(19)20)16-13(18)10-8(3)6-9(4)15-12(10)17/h6-7,11H,5H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)/t7-,11-/m0/s1
InChIKeyJTDTUYTYTYYWFR-CPCISQLKSA-N
XLogP1.22
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methylpentanoic acid (CID 61137076) is (2S,3S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1c(C)cc(C)[nH]c1=O)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is JTDTUYTYTYYWFR-CPCISQLKSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-5-7(2)11(14(19)20)16-13(18)10-8(3)6-9(4)15-12(10)17/h6-7,11H,5H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)/t7-,11-/m0/s1.
What are the key properties of (2S,3S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methylpentanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 61137076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).