3-(hexanoylamino)-2-phenylpropanoic acid

C15H21NO3 — CID 62883847

IUPAC3-(hexanoylamino)-2-phenylpropanoic acid
SMILESCCCCCC(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-11-13(15(18)19)12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19)
InChIKeyHWTBOCHKAMUTLL-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.55
Rot. Bonds8

About 3-(hexanoylamino)-2-phenylpropanoic acid

3-(hexanoylamino)-2-phenylpropanoic acid (PubChem CID 62883847) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-(hexanoylamino)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(hexanoylamino)-2-phenylpropanoic acid
PubChem CID62883847
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-(hexanoylamino)-2-phenylpropanoic acid
SMILESCCCCCC(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-11-13(15(18)19)12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19)
InChIKeyHWTBOCHKAMUTLL-UHFFFAOYSA-N
XLogP2.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.55
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

3-(6-aminohexanoylamino)-2-phenylpropanoic acid
CID 62883152
N-(2-amino-2-phenylethyl)hexanamide
CID 55225513
2-phenyl-3-(4-phenylbutanoylamino)propanoic acid
CID 119254757
3-(4-methylpentanoylamino)-2-phenylpropanoic acid
CID 62883511
N-(2-chloro-2-phenylethyl)decanamide
CID 114295700
N-(2-chloro-2-phenylethyl)heptanamide
CID 114753979
(2R)-3-(pent-4-enoylamino)-2-phenylpropanoic acid
CID 94888525
N-(2-amino-2-phenylethyl)pentanamide
CID 63120587
3-[4-(4-chlorophenyl)butanoylamino]-2-phenylpropanoic acid
CID 119254555
2-phenyl-3-[(2-propan-2-ylsulfanylacetyl)amino]propanoic acid
CID 62884181
3-[[(2S)-2-aminohexanoyl]amino]-2-phenylpropanoic acid
CID 107145420
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777

Frequently Asked Questions

What is the IUPAC name of 3-(hexanoylamino)-2-phenylpropanoic acid?
The IUPAC name of 3-(hexanoylamino)-2-phenylpropanoic acid (CID 62883847) is 3-(hexanoylamino)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(hexanoylamino)-2-phenylpropanoic acid?
The canonical SMILES for 3-(hexanoylamino)-2-phenylpropanoic acid is CCCCCC(=O)NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(hexanoylamino)-2-phenylpropanoic acid?
The InChIKey is HWTBOCHKAMUTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-11-13(15(18)19)12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-(hexanoylamino)-2-phenylpropanoic acid?
3-(hexanoylamino)-2-phenylpropanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexanoylamino)-2-phenylpropanoic acid is sourced from PubChem (CID 62883847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).