3-[cyclopropyl-[1-(2,5-dihydroxyphenyl)ethyl]amino]propanoic acid

C14H19NO4 — CID 65055025

IUPAC3-[cyclopropyl-[1-(2,5-dihydroxyphenyl)ethyl]amino]propanoic acid
SMILESCC(c1cc(O)ccc1O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C14H19NO4/c1-9(12-8-11(16)4-5-13(12)17)15(10-2-3-10)7-6-14(18)19/h4-5,8-10,16-17H,2-3,6-7H2,1H3,(H,18,19)
InChIKeyNZHJTFHJBNFVJW-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.10
Rot. Bonds6

About 3-[cyclopropyl-[1-(2,5-dihydroxyphenyl)ethyl]amino]propanoic acid

3-[cyclopropyl-[1-(2,5-dihydroxyphenyl)ethyl]amino]propanoic acid (PubChem CID 65055025) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[cyclopropyl-[1-(2,5-dihydroxyphenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[1-(2,5-dihydroxyphenyl)ethyl]amino]propanoic acid
PubChem CID65055025
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-[cyclopropyl-[1-(2,5-dihydroxyphenyl)ethyl]amino]propanoic acid
SMILESCC(c1cc(O)ccc1O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C14H19NO4/c1-9(12-8-11(16)4-5-13(12)17)15(10-2-3-10)7-6-14(18)19/h4-5,8-10,16-17H,2-3,6-7H2,1H3,(H,18,19)
InChIKeyNZHJTFHJBNFVJW-UHFFFAOYSA-N
XLogP2.10
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3-[cyclopropyl-[1-(4-hydroxy-3-methoxyphenyl)ethyl]amino]propanoic acid
CID 65059099
3-[1-(5-bromo-2-hydroxyphenyl)propyl-cyclopropylamino]propanoic acid
CID 65054534
3-[cyclopropyl-[1-(4-methylphenyl)ethyl]amino]propanoic acid
CID 65054486
3-[cyclopropyl-[1-(2-ethoxyphenyl)ethyl]amino]propanoic acid
CID 65059340
2-[cyclopentyl-[1-(2-hydroxy-5-methylphenyl)ethyl]amino]acetic acid
CID 65058314
3-[cyclopropyl-[1-[4-(2-methylpropyl)phenyl]ethyl]amino]propanoic acid
CID 65055124
3-[cycloheptyl(1-phenylethyl)amino]propanoic acid
CID 82328438
3-[1-(5-chlorothiophen-2-yl)ethyl-cyclopropylamino]propanoic acid
CID 65054983
3-[1-[1-(2,5-dihydroxyphenyl)ethyl]piperidin-4-yl]propanoic acid
CID 65062883
3-[cyclopropyl-[(2,4-dihydroxyphenyl)methyl]amino]propanoic acid
CID 65054781
2-[1-(2,5-dihydroxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266512
3-[cyclopropyl-(2-fluoro-4-hydroxybenzoyl)amino]propanoic acid
CID 107674735

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[1-(2,5-dihydroxyphenyl)ethyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-[1-(2,5-dihydroxyphenyl)ethyl]amino]propanoic acid (CID 65055025) is 3-[cyclopropyl-[1-(2,5-dihydroxyphenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[1-(2,5-dihydroxyphenyl)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-[1-(2,5-dihydroxyphenyl)ethyl]amino]propanoic acid is CC(c1cc(O)ccc1O)N(CCC(=O)O)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[1-(2,5-dihydroxyphenyl)ethyl]amino]propanoic acid?
The InChIKey is NZHJTFHJBNFVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(12-8-11(16)4-5-13(12)17)15(10-2-3-10)7-6-14(18)19/h4-5,8-10,16-17H,2-3,6-7H2,1H3,(H,18,19).
What are the key properties of 3-[cyclopropyl-[1-(2,5-dihydroxyphenyl)ethyl]amino]propanoic acid?
3-[cyclopropyl-[1-(2,5-dihydroxyphenyl)ethyl]amino]propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[1-(2,5-dihydroxyphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 65055025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).