(2S)-2-[[5,6-dimethyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoic acid

C18H28N2O4 — CID 69473997

IUPAC(2S)-2-[[5,6-dimethyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCc1cc(C(=O)N[C@H](C(=O)O)C(C)C)c(=O)n(CCC(C)C)c1C
InChIInChI=1S/C18H28N2O4/c1-10(2)7-8-20-13(6)12(5)9-14(17(20)22)16(21)19-15(11(3)4)18(23)24/h9-11,15H,7-8H2,1-6H3,(H,19,21)(H,23,24)/t15-/m0/s1
InChIKeyAPRVLPXSDVRIOG-HNNXBMFYSA-N
MW336.43 g/mol
LogP2.35
Rot. Bonds7

About (2S)-2-[[5,6-dimethyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[5,6-dimethyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 69473997) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is (2S)-2-[[5,6-dimethyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5,6-dimethyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoic acid
PubChem CID69473997
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name(2S)-2-[[5,6-dimethyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCc1cc(C(=O)N[C@H](C(=O)O)C(C)C)c(=O)n(CCC(C)C)c1C
InChIInChI=1S/C18H28N2O4/c1-10(2)7-8-20-13(6)12(5)9-14(17(20)22)16(21)19-15(11(3)4)18(23)24/h9-11,15H,7-8H2,1-6H3,(H,19,21)(H,23,24)/t15-/m0/s1
InChIKeyAPRVLPXSDVRIOG-HNNXBMFYSA-N
XLogP2.35
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5,6-dimethyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[5,6-dimethyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoic acid (CID 69473997) is (2S)-2-[[5,6-dimethyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[5,6-dimethyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[5,6-dimethyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoic acid is Cc1cc(C(=O)N[C@H](C(=O)O)C(C)C)c(=O)n(CCC(C)C)c1C.
What is the InChIKey of (2S)-2-[[5,6-dimethyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is APRVLPXSDVRIOG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-10(2)7-8-20-13(6)12(5)9-14(17(20)22)16(21)19-15(11(3)4)18(23)24/h9-11,15H,7-8H2,1-6H3,(H,19,21)(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-2-[[5,6-dimethyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[5,6-dimethyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 336.43 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5,6-dimethyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 69473997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).