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

C21H34N2O4 — CID 69475624

IUPAC(2S,3R)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3-methylpentanoic acid
SMILESCCCCn1c(CCC)c(CC)cc(C(=O)N[C@H](C(=O)O)[C@H](C)CC)c1=O
InChIInChI=1S/C21H34N2O4/c1-6-10-12-23-17(11-7-2)15(9-4)13-16(20(23)25)19(24)22-18(21(26)27)14(5)8-3/h13-14,18H,6-12H2,1-5H3,(H,22,24)(H,26,27)/t14-,18+/m1/s1
InChIKeyGVAVWPXQCXPLOW-KDOFPFPSSA-N
MW378.51 g/mol
LogP3.39
Rot. Bonds11

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

(2S,3R)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 69475624) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is (2S,3R)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3-methylpentanoic acid
PubChem CID69475624
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Name(2S,3R)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3-methylpentanoic acid
SMILESCCCCn1c(CCC)c(CC)cc(C(=O)N[C@H](C(=O)O)[C@H](C)CC)c1=O
InChIInChI=1S/C21H34N2O4/c1-6-10-12-23-17(11-7-2)15(9-4)13-16(20(23)25)19(24)22-18(21(26)27)14(5)8-3/h13-14,18H,6-12H2,1-5H3,(H,22,24)(H,26,27)/t14-,18+/m1/s1
InChIKeyGVAVWPXQCXPLOW-KDOFPFPSSA-N
XLogP3.39
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
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,3R)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3-methylpentanoic acid (CID 69475624) is (2S,3R)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3-methylpentanoic acid is CCCCn1c(CCC)c(CC)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-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is GVAVWPXQCXPLOW-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-6-10-12-23-17(11-7-2)15(9-4)13-16(20(23)25)19(24)22-18(21(26)27)14(5)8-3/h13-14,18H,6-12H2,1-5H3,(H,22,24)(H,26,27)/t14-,18+/m1/s1.
What are the key properties of (2S,3R)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3-methylpentanoic acid?
(2S,3R)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3-methylpentanoic acid has a molecular weight of 378.51 g/mol, XLogP of 3.39, 11 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-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 69475624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).