3-(octanoylamino)-4-phenylbutanoic acid

C18H27NO3 — CID 67920843

IUPAC3-(octanoylamino)-4-phenylbutanoic acid
SMILESCCCCCCCC(=O)NC(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C18H27NO3/c1-2-3-4-5-9-12-17(20)19-16(14-18(21)22)13-15-10-7-6-8-11-15/h6-8,10-11,16H,2-5,9,12-14H2,1H3,(H,19,20)(H,21,22)
InChIKeyRFLWOHWRJORJLQ-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.55
Rot. Bonds11

About 3-(octanoylamino)-4-phenylbutanoic acid

3-(octanoylamino)-4-phenylbutanoic acid (PubChem CID 67920843) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-(octanoylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-(octanoylamino)-4-phenylbutanoic acid
PubChem CID67920843
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name3-(octanoylamino)-4-phenylbutanoic acid
SMILESCCCCCCCC(=O)NC(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C18H27NO3/c1-2-3-4-5-9-12-17(20)19-16(14-18(21)22)13-15-10-7-6-8-11-15/h6-8,10-11,16H,2-5,9,12-14H2,1H3,(H,19,20)(H,21,22)
InChIKeyRFLWOHWRJORJLQ-UHFFFAOYSA-N
XLogP3.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.55
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

N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]octanamide
CID 102673841
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]heptanamide
CID 42364081
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]hexadecanamide
CID 15667273
N-[(2S)-1-phenylpropan-2-yl]heptanamide
CID 102304960
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
N-[(2S)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 54543397
N-[(2S)-1-oxo-3-phenylpropan-2-yl]tridecanamide
CID 54078231
CID 160842704
CID 160842704
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084

Frequently Asked Questions

What is the IUPAC name of 3-(octanoylamino)-4-phenylbutanoic acid?
The IUPAC name of 3-(octanoylamino)-4-phenylbutanoic acid (CID 67920843) is 3-(octanoylamino)-4-phenylbutanoic acid.
What is the SMILES notation for 3-(octanoylamino)-4-phenylbutanoic acid?
The canonical SMILES for 3-(octanoylamino)-4-phenylbutanoic acid is CCCCCCCC(=O)NC(CC(=O)O)Cc1ccccc1.
What is the InChIKey of 3-(octanoylamino)-4-phenylbutanoic acid?
The InChIKey is RFLWOHWRJORJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-2-3-4-5-9-12-17(20)19-16(14-18(21)22)13-15-10-7-6-8-11-15/h6-8,10-11,16H,2-5,9,12-14H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-(octanoylamino)-4-phenylbutanoic acid?
3-(octanoylamino)-4-phenylbutanoic acid has a molecular weight of 305.42 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octanoylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 67920843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).