3-[cyclopropyl-[(2,4-dihydroxyphenyl)methyl]amino]propanoic acid

C13H17NO4 — CID 65054781

IUPAC3-[cyclopropyl-[(2,4-dihydroxyphenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(O)cc1O)C1CC1
InChIInChI=1S/C13H17NO4/c15-11-4-1-9(12(16)7-11)8-14(10-2-3-10)6-5-13(17)18/h1,4,7,10,15-16H,2-3,5-6,8H2,(H,17,18)
InChIKeyDIVRQFUFPGPKQD-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.54
Rot. Bonds6

About 3-[cyclopropyl-[(2,4-dihydroxyphenyl)methyl]amino]propanoic acid

3-[cyclopropyl-[(2,4-dihydroxyphenyl)methyl]amino]propanoic acid (PubChem CID 65054781) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[cyclopropyl-[(2,4-dihydroxyphenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[(2,4-dihydroxyphenyl)methyl]amino]propanoic acid
PubChem CID65054781
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[cyclopropyl-[(2,4-dihydroxyphenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(O)cc1O)C1CC1
InChIInChI=1S/C13H17NO4/c15-11-4-1-9(12(16)7-11)8-14(10-2-3-10)6-5-13(17)18/h1,4,7,10,15-16H,2-3,5-6,8H2,(H,17,18)
InChIKeyDIVRQFUFPGPKQD-UHFFFAOYSA-N
XLogP1.54
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclopropyl-[(3-hydroxyphenyl)methyl]amino]propanoic acid
CID 65054828
3-[cyclopropyl-[(2-ethylphenyl)methyl]amino]propanoic acid
CID 65054443
3-[cyclopropyl-(2-fluoro-4-hydroxybenzoyl)amino]propanoic acid
CID 107674735
3-[(4-bromo-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid
CID 114382042
3-[cyclopropyl(thiophen-3-ylmethyl)amino]propanoic acid
CID 60838165
3-[(5-chloro-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid
CID 54925840
3-[cyclopropyl-[(3,5-dimethylphenyl)methyl]amino]propanoic acid
CID 60839372
2-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]acetic acid
CID 114850884
3-[(5-chloro-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid
CID 79580758
3-[(5-acetyl-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid
CID 60839543
3-[[2-carboxyethyl(cyclopropyl)amino]methyl]benzoic acid
CID 82327896
3-[(2-bromophenyl)methyl-cyclopentylamino]propanoic acid
CID 119994881

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[(2,4-dihydroxyphenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-[(2,4-dihydroxyphenyl)methyl]amino]propanoic acid (CID 65054781) is 3-[cyclopropyl-[(2,4-dihydroxyphenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[(2,4-dihydroxyphenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-[(2,4-dihydroxyphenyl)methyl]amino]propanoic acid is O=C(O)CCN(Cc1ccc(O)cc1O)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[(2,4-dihydroxyphenyl)methyl]amino]propanoic acid?
The InChIKey is DIVRQFUFPGPKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c15-11-4-1-9(12(16)7-11)8-14(10-2-3-10)6-5-13(17)18/h1,4,7,10,15-16H,2-3,5-6,8H2,(H,17,18).
What are the key properties of 3-[cyclopropyl-[(2,4-dihydroxyphenyl)methyl]amino]propanoic acid?
3-[cyclopropyl-[(2,4-dihydroxyphenyl)methyl]amino]propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[(2,4-dihydroxyphenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 65054781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).