methyl (2S)-3-methyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]butanoate

C12H16N2O4 — CID 114040338

IUPACmethyl (2S)-3-methyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cccc(=O)[nH]1)C(C)C
InChIInChI=1S/C12H16N2O4/c1-7(2)10(12(17)18-3)14-11(16)8-5-4-6-9(15)13-8/h4-7,10H,1-3H3,(H,13,15)(H,14,16)/t10-/m0/s1
InChIKeyAOFZRPKCJLZXPA-JTQLQIEISA-N
MW252.27 g/mol
LogP0.30
Rot. Bonds4

About methyl (2S)-3-methyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]butanoate

methyl (2S)-3-methyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]butanoate (PubChem CID 114040338) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]butanoate
PubChem CID114040338
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl (2S)-3-methyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cccc(=O)[nH]1)C(C)C
InChIInChI=1S/C12H16N2O4/c1-7(2)10(12(17)18-3)14-11(16)8-5-4-6-9(15)13-8/h4-7,10H,1-3H3,(H,13,15)(H,14,16)/t10-/m0/s1
InChIKeyAOFZRPKCJLZXPA-JTQLQIEISA-N
XLogP0.30
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-3-methyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]butanoate with MolForge

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Related Compounds

N-(3-methylbutan-2-yl)-6-oxo-1H-pyridine-2-carboxamide
CID 103846215
methyl 2-[(2-hydroxybenzoyl)amino]-3-methylbutanoate
CID 43386280
methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate
CID 61142781
methyl 2-[(3-amino-1H-pyrazole-5-carbonyl)amino]-3-methylbutanoate
CID 64525404
methyl 3-methyl-2-[[5-(4-nitrophenyl)-1H-pyrrole-2-carbonyl]amino]butanoate
CID 141314134
methyl 2-[(2-amino-6-methylbenzoyl)amino]-3-methylbutanoate
CID 43451998
methyl 2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoate
CID 43422679
methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 2208900
methyl 3-methyl-2-[(3-propan-2-yloxybenzoyl)amino]butanoate
CID 62919485
methyl 2-[(2-hydroxy-3-methoxybenzoyl)amino]-3-methylbutanoate
CID 43386285
N-[1-(cyclohexen-1-yl)ethyl]-6-oxo-1H-pyridine-2-carboxamide
CID 131912358
methyl 2-[(3-acetamidobenzoyl)amino]-3-methylbutanoate
CID 43405965

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]butanoate (CID 114040338) is methyl (2S)-3-methyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]butanoate is COC(=O)[C@@H](NC(=O)c1cccc(=O)[nH]1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]butanoate?
The InChIKey is AOFZRPKCJLZXPA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7(2)10(12(17)18-3)14-11(16)8-5-4-6-9(15)13-8/h4-7,10H,1-3H3,(H,13,15)(H,14,16)/t10-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]butanoate?
methyl (2S)-3-methyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]butanoate has a molecular weight of 252.27 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]butanoate is sourced from PubChem (CID 114040338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).