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

C18H28N2O4 — CID 69473959

IUPAC(2S,3R)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid
SMILESCCCCn1c(C)c(C)cc(C(=O)N[C@H](C(=O)O)[C@H](C)CC)c1=O
InChIInChI=1S/C18H28N2O4/c1-6-8-9-20-13(5)12(4)10-14(17(20)22)16(21)19-15(18(23)24)11(3)7-2/h10-11,15H,6-9H2,1-5H3,(H,19,21)(H,23,24)/t11-,15+/m1/s1
InChIKeyHJQDSFNILJZYKY-ABAIWWIYSA-N
MW336.43 g/mol
LogP2.49
Rot. Bonds8

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

(2S,3R)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 69473959) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is (2S,3R)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid
PubChem CID69473959
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name(2S,3R)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid
SMILESCCCCn1c(C)c(C)cc(C(=O)N[C@H](C(=O)O)[C@H](C)CC)c1=O
InChIInChI=1S/C18H28N2O4/c1-6-8-9-20-13(5)12(4)10-14(17(20)22)16(21)19-15(18(23)24)11(3)7-2/h10-11,15H,6-9H2,1-5H3,(H,19,21)(H,23,24)/t11-,15+/m1/s1
InChIKeyHJQDSFNILJZYKY-ABAIWWIYSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid (CID 69473959) is (2S,3R)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid is CCCCn1c(C)c(C)cc(C(=O)N[C@H](C(=O)O)[C@H](C)CC)c1=O.
What is the InChIKey of (2S,3R)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is HJQDSFNILJZYKY-ABAIWWIYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-6-8-9-20-13(5)12(4)10-14(17(20)22)16(21)19-15(18(23)24)11(3)7-2/h10-11,15H,6-9H2,1-5H3,(H,19,21)(H,23,24)/t11-,15+/m1/s1.
What are the key properties of (2S,3R)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid?
(2S,3R)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-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,3R)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 69473959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).