2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid

C15H22N2O4 — CID 61156802

IUPAC2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESNCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H22N2O4/c16-9-3-1-2-4-14(19)17-13(15(20)21)10-11-5-7-12(18)8-6-11/h5-8,13,18H,1-4,9-10,16H2,(H,17,19)(H,20,21)
InChIKeySWNYZEQAQQTNCI-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.02
Rot. Bonds9

About 2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid

2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 61156802) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid
PubChem CID61156802
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESNCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H22N2O4/c16-9-3-1-2-4-14(19)17-13(15(20)21)10-11-5-7-12(18)8-6-11/h5-8,13,18H,1-4,9-10,16H2,(H,17,19)(H,20,21)
InChIKeySWNYZEQAQQTNCI-UHFFFAOYSA-N
XLogP1.02
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 139026475
methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 23453623
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid
CID 104904437
(2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid
CID 6709846
(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
CID 28777757
(2R)-2-(3-aminopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 104905925
(2S)-3-(4-hydroxyphenyl)-2-(3-oxopentadecanoylamino)propanoic acid
CID 6709944
(2S)-6-amino-2-[2-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]hydrazinyl]hexanoic acid
CID 175949178

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid (CID 61156802) is 2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid is NCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is SWNYZEQAQQTNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c16-9-3-1-2-4-14(19)17-13(15(20)21)10-11-5-7-12(18)8-6-11/h5-8,13,18H,1-4,9-10,16H2,(H,17,19)(H,20,21).
What are the key properties of 2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid?
2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.02, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 61156802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).