2-(heptanoylamino)-4-phenylbutanoic acid

C17H25NO3 — CID 114916720

IUPAC2-(heptanoylamino)-4-phenylbutanoic acid
SMILESCCCCCCC(=O)NC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO3/c1-2-3-4-8-11-16(19)18-15(17(20)21)13-12-14-9-6-5-7-10-14/h5-7,9-10,15H,2-4,8,11-13H2,1H3,(H,18,19)(H,20,21)
InChIKeyDPVWORPTZJIKPL-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.16
Rot. Bonds10

About 2-(heptanoylamino)-4-phenylbutanoic acid

2-(heptanoylamino)-4-phenylbutanoic acid (PubChem CID 114916720) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-(heptanoylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-(heptanoylamino)-4-phenylbutanoic acid
PubChem CID114916720
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-(heptanoylamino)-4-phenylbutanoic acid
SMILESCCCCCCC(=O)NC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO3/c1-2-3-4-8-11-16(19)18-15(17(20)21)13-12-14-9-6-5-7-10-14/h5-7,9-10,15H,2-4,8,11-13H2,1H3,(H,18,19)(H,20,21)
InChIKeyDPVWORPTZJIKPL-UHFFFAOYSA-N
XLogP3.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.16
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

(2S)-2-(8-phenyloctanoylamino)pentanoic acid
CID 67898131
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
N-[(2S)-4-phenylbutan-2-yl]decanamide
CID 98131356
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
CID 160842704
CID 160842704
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
4-phenyl-N-propan-2-ylbutanamide;N-propan-2-yltetradecanamide
CID 160985746
(3S)-3-methyl-1-phenylpentadecan-4-one
CID 158218990
(3S)-3-methyl-1-phenyltridecan-4-one
CID 157198847
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932

Frequently Asked Questions

What is the IUPAC name of 2-(heptanoylamino)-4-phenylbutanoic acid?
The IUPAC name of 2-(heptanoylamino)-4-phenylbutanoic acid (CID 114916720) is 2-(heptanoylamino)-4-phenylbutanoic acid.
What is the SMILES notation for 2-(heptanoylamino)-4-phenylbutanoic acid?
The canonical SMILES for 2-(heptanoylamino)-4-phenylbutanoic acid is CCCCCCC(=O)NC(CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(heptanoylamino)-4-phenylbutanoic acid?
The InChIKey is DPVWORPTZJIKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-2-3-4-8-11-16(19)18-15(17(20)21)13-12-14-9-6-5-7-10-14/h5-7,9-10,15H,2-4,8,11-13H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-(heptanoylamino)-4-phenylbutanoic acid?
2-(heptanoylamino)-4-phenylbutanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(heptanoylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 114916720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).