3-(6-aminohexanoylamino)-2-phenylpropanoic acid

C15H22N2O3 — CID 62883152

IUPAC3-(6-aminohexanoylamino)-2-phenylpropanoic acid
SMILESNCCCCCC(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C15H22N2O3/c16-10-6-2-5-9-14(18)17-11-13(15(19)20)12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11,16H2,(H,17,18)(H,19,20)
InChIKeyIVUCCGOCBSGZQD-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.49
Rot. Bonds9

About 3-(6-aminohexanoylamino)-2-phenylpropanoic acid

3-(6-aminohexanoylamino)-2-phenylpropanoic acid (PubChem CID 62883152) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-(6-aminohexanoylamino)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(6-aminohexanoylamino)-2-phenylpropanoic acid
PubChem CID62883152
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-(6-aminohexanoylamino)-2-phenylpropanoic acid
SMILESNCCCCCC(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C15H22N2O3/c16-10-6-2-5-9-14(18)17-11-13(15(19)20)12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11,16H2,(H,17,18)(H,19,20)
InChIKeyIVUCCGOCBSGZQD-UHFFFAOYSA-N
XLogP1.49
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(hexanoylamino)-2-phenylpropanoic acid
CID 62883847
2-phenyl-3-(4-phenylbutanoylamino)propanoic acid
CID 119254757
7-amino-N-[2-(dimethylamino)-2-phenylethyl]heptanamide;dihydrochloride
CID 119828718
3-[4-(4-chlorophenyl)butanoylamino]-2-phenylpropanoic acid
CID 119254555
(2R)-3-(pent-4-enoylamino)-2-phenylpropanoic acid
CID 94888525
3-(4-methylpentanoylamino)-2-phenylpropanoic acid
CID 62883511
7-amino-N-(2-hydroxy-1-phenylethyl)heptanamide
CID 63183869
benzyl 3-(3-aminopropanoylamino)-2-phenylpropanoate
CID 19926320
3-amino-N-(2-hydroxy-2-phenylethyl)propanamide
CID 43500072
3-[(2-methylsulfanylacetyl)amino]-2-phenylpropanoic acid
CID 62883515
2-phenyl-3-(3-phenylbutanoylamino)propanoic acid
CID 119254594
3-[4-(3-fluorophenoxy)butanoylamino]-2-phenylpropanoic acid
CID 119254459

Frequently Asked Questions

What is the IUPAC name of 3-(6-aminohexanoylamino)-2-phenylpropanoic acid?
The IUPAC name of 3-(6-aminohexanoylamino)-2-phenylpropanoic acid (CID 62883152) is 3-(6-aminohexanoylamino)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(6-aminohexanoylamino)-2-phenylpropanoic acid?
The canonical SMILES for 3-(6-aminohexanoylamino)-2-phenylpropanoic acid is NCCCCCC(=O)NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(6-aminohexanoylamino)-2-phenylpropanoic acid?
The InChIKey is IVUCCGOCBSGZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c16-10-6-2-5-9-14(18)17-11-13(15(19)20)12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11,16H2,(H,17,18)(H,19,20).
What are the key properties of 3-(6-aminohexanoylamino)-2-phenylpropanoic acid?
3-(6-aminohexanoylamino)-2-phenylpropanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.49, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-aminohexanoylamino)-2-phenylpropanoic acid is sourced from PubChem (CID 62883152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).