(2S)-2-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoic acid

C18H28N2O4 — CID 69472991

IUPAC(2S)-2-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoic acid
SMILESCCCCn1c(CC)c(C)cc(C(=O)N[C@H](C(=O)O)C(C)C)c1=O
InChIInChI=1S/C18H28N2O4/c1-6-8-9-20-14(7-2)12(5)10-13(17(20)22)16(21)19-15(11(3)4)18(23)24/h10-11,15H,6-9H2,1-5H3,(H,19,21)(H,23,24)/t15-/m0/s1
InChIKeyAKPXHBIRSLHJKL-HNNXBMFYSA-N
MW336.43 g/mol
LogP2.36
Rot. Bonds8

About (2S)-2-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoic acid

(2S)-2-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 69472991) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is (2S)-2-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoic acid
PubChem CID69472991
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name(2S)-2-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoic acid
SMILESCCCCn1c(CC)c(C)cc(C(=O)N[C@H](C(=O)O)C(C)C)c1=O
InChIInChI=1S/C18H28N2O4/c1-6-8-9-20-14(7-2)12(5)10-13(17(20)22)16(21)19-15(11(3)4)18(23)24/h10-11,15H,6-9H2,1-5H3,(H,19,21)(H,23,24)/t15-/m0/s1
InChIKeyAKPXHBIRSLHJKL-HNNXBMFYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoic acid (CID 69472991) is (2S)-2-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoic acid is CCCCn1c(CC)c(C)cc(C(=O)N[C@H](C(=O)O)C(C)C)c1=O.
What is the InChIKey of (2S)-2-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is AKPXHBIRSLHJKL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-6-8-9-20-14(7-2)12(5)10-13(17(20)22)16(21)19-15(11(3)4)18(23)24/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-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoic acid?
(2S)-2-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 336.43 g/mol, XLogP of 2.36, 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-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 69472991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).