(2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylpentanoic acid

C18H28N2O4 — CID 69473962

IUPAC(2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylpentanoic acid
SMILESCCCCn1c(C)c(C)cc(C(=O)N[C@@H](CC(C)C)C(=O)O)c1=O
InChIInChI=1S/C18H28N2O4/c1-6-7-8-20-13(5)12(4)10-14(17(20)22)16(21)19-15(18(23)24)9-11(2)3/h10-11,15H,6-9H2,1-5H3,(H,19,21)(H,23,24)/t15-/m0/s1
InChIKeyVTTRWDQPBFPGRL-HNNXBMFYSA-N
MW336.43 g/mol
LogP2.49
Rot. Bonds8

About (2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylpentanoic acid

(2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 69473962) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is (2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylpentanoic acid
PubChem CID69473962
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name(2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylpentanoic acid
SMILESCCCCn1c(C)c(C)cc(C(=O)N[C@@H](CC(C)C)C(=O)O)c1=O
InChIInChI=1S/C18H28N2O4/c1-6-7-8-20-13(5)12(4)10-14(17(20)22)16(21)19-15(18(23)24)9-11(2)3/h10-11,15H,6-9H2,1-5H3,(H,19,21)(H,23,24)/t15-/m0/s1
InChIKeyVTTRWDQPBFPGRL-HNNXBMFYSA-N
XLogP2.49
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid
CID 67520157
1-[(1-Butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 70691826
(2S)-2-[[5,6-dimethyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4-fluoro-3-methylbutanoic acid
CID 68167501
3-[[6-Ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid
CID 69474490
(2S)-2-[[1-(4-fluorobutyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid
CID 69475754
(2R)-4-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid
CID 119363916
(2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 59718870
Methyl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3-methylbutanoate
CID 67519659
Methyl 2-[[1-(cyclohexylmethyl)-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl]amino]-4-methylpentanoate
CID 67519711
[(1-Cyclohexylmethyl-2-oxo-1,2,5,6,7,8,9,10-octahydro-cycloocta[b]pyridine-3-carbonyl)-amino]-butyric acid
CID 67519826
Methyl 2-[[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-3-methylpentanoate
CID 67519839
Methyl 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-4-methylpentanoate
CID 67519876

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylpentanoic acid (CID 69473962) is (2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylpentanoic acid is CCCCn1c(C)c(C)cc(C(=O)N[C@@H](CC(C)C)C(=O)O)c1=O.
What is the InChIKey of (2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is VTTRWDQPBFPGRL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-6-7-8-20-13(5)12(4)10-14(17(20)22)16(21)19-15(18(23)24)9-11(2)3/h10-11,15H,6-9H2,1-5H3,(H,19,21)(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylpentanoic acid?
(2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 336.43 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 69473962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).