6-oxo-6-(3-phenylbutylamino)hexanoic acid

C16H23NO3 — CID 62987507

IUPAC6-oxo-6-(3-phenylbutylamino)hexanoic acid
SMILESCC(CCNC(=O)CCCCC(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-13(14-7-3-2-4-8-14)11-12-17-15(18)9-5-6-10-16(19)20/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,17,18)(H,19,20)
InChIKeyQMJPSKLRPMARRB-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.94
Rot. Bonds9

About 6-oxo-6-(3-phenylbutylamino)hexanoic acid

6-oxo-6-(3-phenylbutylamino)hexanoic acid (PubChem CID 62987507) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 6-oxo-6-(3-phenylbutylamino)hexanoic acid.

Molecular Properties

Compound Name6-oxo-6-(3-phenylbutylamino)hexanoic acid
PubChem CID62987507
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name6-oxo-6-(3-phenylbutylamino)hexanoic acid
SMILESCC(CCNC(=O)CCCCC(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-13(14-7-3-2-4-8-14)11-12-17-15(18)9-5-6-10-16(19)20/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,17,18)(H,19,20)
InChIKeyQMJPSKLRPMARRB-UHFFFAOYSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-5-(3-phenylbutylamino)pentanoic acid
CID 62987506
4-chloro-N-(3-phenylbutyl)butanamide
CID 63308144
N-(3-phenylbutyl)benzamide
CID 62403316
N-(3-phenylbutyl)-2-(prop-2-enylamino)acetamide
CID 79280576
1-butyl-3-(3-phenylbutyl)urea
CID 115600283
(3R)-N-(3,3-diphenylpropyl)-3-phenylbutanamide
CID 40629946
(3S)-N-(3,3-diphenylpropyl)-3-phenylbutanamide
CID 8012205
N-(3-amino-3-phenylpropyl)octanamide
CID 80506646
N-(3-phenylbutyl)-2-(prop-2-ynylamino)acetamide
CID 79269795
2,2,2-trifluoroethyl N-[3-oxo-3-[[(3R)-3-phenylbutyl]amino]propyl]carbamate
CID 95287422
N-(3-aminobutyl)-3-phenylbutanamide
CID 119496736
N-[2-[[(3S)-3-phenylbutyl]carbamoylamino]ethyl]acetamide
CID 125145755

Frequently Asked Questions

What is the IUPAC name of 6-oxo-6-(3-phenylbutylamino)hexanoic acid?
The IUPAC name of 6-oxo-6-(3-phenylbutylamino)hexanoic acid (CID 62987507) is 6-oxo-6-(3-phenylbutylamino)hexanoic acid.
What is the SMILES notation for 6-oxo-6-(3-phenylbutylamino)hexanoic acid?
The canonical SMILES for 6-oxo-6-(3-phenylbutylamino)hexanoic acid is CC(CCNC(=O)CCCCC(=O)O)c1ccccc1.
What is the InChIKey of 6-oxo-6-(3-phenylbutylamino)hexanoic acid?
The InChIKey is QMJPSKLRPMARRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-13(14-7-3-2-4-8-14)11-12-17-15(18)9-5-6-10-16(19)20/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 6-oxo-6-(3-phenylbutylamino)hexanoic acid?
6-oxo-6-(3-phenylbutylamino)hexanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-(3-phenylbutylamino)hexanoic acid is sourced from PubChem (CID 62987507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).