(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid

C14H18N2O5 — CID 141307778

IUPAC(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(=O)c1cccn(CC(=O)N[C@H](C(=O)O)C(C)C)c1=O
InChIInChI=1S/C14H18N2O5/c1-8(2)12(14(20)21)15-11(18)7-16-6-4-5-10(9(3)17)13(16)19/h4-6,8,12H,7H2,1-3H3,(H,15,18)(H,20,21)/t12-/m0/s1
InChIKeyKUBYRTTVDVZWKK-LBPRGKRZSA-N
MW294.31 g/mol
LogP0.28
Rot. Bonds6

About (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 141307778) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid
PubChem CID141307778
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(=O)c1cccn(CC(=O)N[C@H](C(=O)O)C(C)C)c1=O
InChIInChI=1S/C14H18N2O5/c1-8(2)12(14(20)21)15-11(18)7-16-6-4-5-10(9(3)17)13(16)19/h4-6,8,12H,7H2,1-3H3,(H,15,18)(H,20,21)/t12-/m0/s1
InChIKeyKUBYRTTVDVZWKK-LBPRGKRZSA-N
XLogP0.28
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[5,6-dimethyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4-fluoro-3-methylbutanoic acid
CID 68167501
3-methyl-2-[(1-methyl-2H-pyridine-3-carbonyl)amino]butanoic acid
CID 20132031
(2S)-3-methyl-2-[(1-methyl-2H-pyridine-3-carbonyl)amino]butanoic acid
CID 54111946
2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;1-methyl-2H-pyridine-3-carboxamide
CID 67470228
(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;1-methyl-2H-pyridine-3-carboxamide
CID 67470229
(2S)-2-[[(2S)-3,3-dimethyl-2-[(6-oxo-1H-pyridine-3-carbonyl)amino]butanoyl]amino]propanoic acid
CID 68039310
(2S)-2-[[(2S)-3,3-dimethyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]butanoyl]amino]propanoic acid
CID 68305529
(2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 69472111
(2S)-2-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 69472991
(2S)-2-[[5,6-dimethyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoic acid
CID 69473997
(2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 69474599
(2R)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 69475377

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid (CID 141307778) is (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid is CC(=O)c1cccn(CC(=O)N[C@H](C(=O)O)C(C)C)c1=O.
What is the InChIKey of (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is KUBYRTTVDVZWKK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-8(2)12(14(20)21)15-11(18)7-16-6-4-5-10(9(3)17)13(16)19/h4-6,8,12H,7H2,1-3H3,(H,15,18)(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 141307778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).