(2S)-2-(hexanoylamino)-6-methyl-5-oxoheptanoic acid

C14H25NO4 — CID 58663958

IUPAC(2S)-2-(hexanoylamino)-6-methyl-5-oxoheptanoic acid
SMILESCCCCCC(=O)N[C@@H](CCC(=O)C(C)C)C(=O)O
InChIInChI=1S/C14H25NO4/c1-4-5-6-7-13(17)15-11(14(18)19)8-9-12(16)10(2)3/h10-11H,4-9H2,1-3H3,(H,15,17)(H,18,19)/t11-/m0/s1
InChIKeyCEOSYJNWWXWQGG-NSHDSACASA-N
MW271.36 g/mol
LogP2.14
Rot. Bonds10

About (2S)-2-(hexanoylamino)-6-methyl-5-oxoheptanoic acid

(2S)-2-(hexanoylamino)-6-methyl-5-oxoheptanoic acid (PubChem CID 58663958) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is (2S)-2-(hexanoylamino)-6-methyl-5-oxoheptanoic acid.

Molecular Properties

Compound Name(2S)-2-(hexanoylamino)-6-methyl-5-oxoheptanoic acid
PubChem CID58663958
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name(2S)-2-(hexanoylamino)-6-methyl-5-oxoheptanoic acid
SMILESCCCCCC(=O)N[C@@H](CCC(=O)C(C)C)C(=O)O
InChIInChI=1S/C14H25NO4/c1-4-5-6-7-13(17)15-11(14(18)19)8-9-12(16)10(2)3/h10-11H,4-9H2,1-3H3,(H,15,17)(H,18,19)/t11-/m0/s1
InChIKeyCEOSYJNWWXWQGG-NSHDSACASA-N
XLogP2.14
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hexanoylamino)-6-methyl-5-oxoheptanoic acid?
The IUPAC name of (2S)-2-(hexanoylamino)-6-methyl-5-oxoheptanoic acid (CID 58663958) is (2S)-2-(hexanoylamino)-6-methyl-5-oxoheptanoic acid.
What is the SMILES notation for (2S)-2-(hexanoylamino)-6-methyl-5-oxoheptanoic acid?
The canonical SMILES for (2S)-2-(hexanoylamino)-6-methyl-5-oxoheptanoic acid is CCCCCC(=O)N[C@@H](CCC(=O)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(hexanoylamino)-6-methyl-5-oxoheptanoic acid?
The InChIKey is CEOSYJNWWXWQGG-NSHDSACASA-N. The full InChI is InChI=1S/C14H25NO4/c1-4-5-6-7-13(17)15-11(14(18)19)8-9-12(16)10(2)3/h10-11H,4-9H2,1-3H3,(H,15,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-(hexanoylamino)-6-methyl-5-oxoheptanoic acid?
(2S)-2-(hexanoylamino)-6-methyl-5-oxoheptanoic acid has a molecular weight of 271.36 g/mol, XLogP of 2.14, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hexanoylamino)-6-methyl-5-oxoheptanoic acid is sourced from PubChem (CID 58663958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).