(2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid

C21H34N2O4 — CID 59718870

IUPAC(2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCCCCn1c(CCC)c(CC)cc(C(=O)N[C@H](C(=O)O)C(C)(C)C)c1=O
InChIInChI=1S/C21H34N2O4/c1-7-10-12-23-16(11-8-2)14(9-3)13-15(19(23)25)18(24)22-17(20(26)27)21(4,5)6/h13,17H,7-12H2,1-6H3,(H,22,24)(H,26,27)/t17-/m1/s1
InChIKeyAJMZYESHAHXPFG-QGZVFWFLSA-N
MW378.51 g/mol
LogP3.39
Rot. Bonds9

About (2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid

(2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 59718870) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is (2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid
PubChem CID59718870
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Name(2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCCCCn1c(CCC)c(CC)cc(C(=O)N[C@H](C(=O)O)C(C)(C)C)c1=O
InChIInChI=1S/C21H34N2O4/c1-7-10-12-23-16(11-8-2)14(9-3)13-15(19(23)25)18(24)22-17(20(26)27)21(4,5)6/h13,17H,7-12H2,1-6H3,(H,22,24)(H,26,27)/t17-/m1/s1
InChIKeyAJMZYESHAHXPFG-QGZVFWFLSA-N
XLogP3.39
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.39
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-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid (CID 59718870) is (2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid is CCCCn1c(CCC)c(CC)cc(C(=O)N[C@H](C(=O)O)C(C)(C)C)c1=O.
What is the InChIKey of (2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is AJMZYESHAHXPFG-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-7-10-12-23-16(11-8-2)14(9-3)13-15(19(23)25)18(24)22-17(20(26)27)21(4,5)6/h13,17H,7-12H2,1-6H3,(H,22,24)(H,26,27)/t17-/m1/s1.
What are the key properties of (2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid?
(2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 378.51 g/mol, XLogP of 3.39, 9 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-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 59718870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).