(3S)-3-[[2-[6-butyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid

C24H29N3O6 — CID 22881958

IUPAC(3S)-3-[[2-[6-butyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid
SMILESCCCCc1ccc(NC(=O)CCc2ccccc2)c(=O)n1CC(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C24H29N3O6/c1-2-3-9-19-11-12-20(26-21(29)13-10-17-7-5-4-6-8-17)24(33)27(19)15-22(30)25-18(16-28)14-23(31)32/h4-8,11-12,16,18H,2-3,9-10,13-15H2,1H3,(H,25,30)(H,26,29)(H,31,32)/t18-/m0/s1
InChIKeyOQQIXFDJYGLQKH-SFHVURJKSA-N
MW455.51 g/mol
LogP1.92
Rot. Bonds13

About (3S)-3-[[2-[6-butyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[6-butyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 22881958) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is (3S)-3-[[2-[6-butyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[6-butyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid
PubChem CID22881958
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name(3S)-3-[[2-[6-butyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid
SMILESCCCCc1ccc(NC(=O)CCc2ccccc2)c(=O)n1CC(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C24H29N3O6/c1-2-3-9-19-11-12-20(26-21(29)13-10-17-7-5-4-6-8-17)24(33)27(19)15-22(30)25-18(16-28)14-23(31)32/h4-8,11-12,16,18H,2-3,9-10,13-15H2,1H3,(H,25,30)(H,26,29)(H,31,32)/t18-/m0/s1
InChIKeyOQQIXFDJYGLQKH-SFHVURJKSA-N
XLogP1.92
TPSA134.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[6-butyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[2-[6-butyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid (CID 22881958) is (3S)-3-[[2-[6-butyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[2-[6-butyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[2-[6-butyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid is CCCCc1ccc(NC(=O)CCc2ccccc2)c(=O)n1CC(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of (3S)-3-[[2-[6-butyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is OQQIXFDJYGLQKH-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-2-3-9-19-11-12-20(26-21(29)13-10-17-7-5-4-6-8-17)24(33)27(19)15-22(30)25-18(16-28)14-23(31)32/h4-8,11-12,16,18H,2-3,9-10,13-15H2,1H3,(H,25,30)(H,26,29)(H,31,32)/t18-/m0/s1.
What are the key properties of (3S)-3-[[2-[6-butyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid?
(3S)-3-[[2-[6-butyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 455.51 g/mol, XLogP of 1.92, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[6-butyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22881958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).