2-[(3,4-dihydroxyphenyl)methyl-prop-2-ynylamino]acetic acid

C12H13NO4 — CID 79284326

IUPAC2-[(3,4-dihydroxyphenyl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C12H13NO4/c1-2-5-13(8-12(16)17)7-9-3-4-10(14)11(15)6-9/h1,3-4,6,14-15H,5,7-8H2,(H,16,17)
InChIKeyNZEQIBQTFXOGSR-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.62
Rot. Bonds5

About 2-[(3,4-dihydroxyphenyl)methyl-prop-2-ynylamino]acetic acid

2-[(3,4-dihydroxyphenyl)methyl-prop-2-ynylamino]acetic acid (PubChem CID 79284326) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-[(3,4-dihydroxyphenyl)methyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(3,4-dihydroxyphenyl)methyl-prop-2-ynylamino]acetic acid
PubChem CID79284326
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-[(3,4-dihydroxyphenyl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C12H13NO4/c1-2-5-13(8-12(16)17)7-9-3-4-10(14)11(15)6-9/h1,3-4,6,14-15H,5,7-8H2,(H,16,17)
InChIKeyNZEQIBQTFXOGSR-UHFFFAOYSA-N
XLogP0.62
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dichlorophenyl)methyl-prop-2-ynylamino]acetic acid
CID 79283542
2-[(3,5-difluorophenyl)methyl-prop-2-ynylamino]acetic acid
CID 105404684
2-[(4-methylsulfonylphenyl)methyl-prop-2-ynylamino]acetic acid
CID 114280111
2-[(5-bromo-3-pyridinyl)methyl-prop-2-ynylamino]acetic acid
CID 104800472
2-[N-[(3,4-dihydroxyphenyl)methyl]anilino]acetic acid
CID 65056826
2-[carboxymethyl-[(4-hydroxyphenyl)methyl]amino]acetic acid
CID 23422378
2-[2-phenylethyl(prop-2-ynyl)amino]acetic acid
CID 79274920
2-[(3,5-dichloro-2-hydroxyphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79284823
2-[(4-bromo-2-fluorophenyl)methyl-prop-2-ynylamino]acetic acid
CID 79283008
2-[(4-fluoro-2-methylphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79282964
2-[1,2-oxazol-5-ylmethyl(prop-2-ynyl)amino]acetic acid
CID 79274415
2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid
CID 65065447

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxyphenyl)methyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(3,4-dihydroxyphenyl)methyl-prop-2-ynylamino]acetic acid (CID 79284326) is 2-[(3,4-dihydroxyphenyl)methyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(3,4-dihydroxyphenyl)methyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(3,4-dihydroxyphenyl)methyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)Cc1ccc(O)c(O)c1.
What is the InChIKey of 2-[(3,4-dihydroxyphenyl)methyl-prop-2-ynylamino]acetic acid?
The InChIKey is NZEQIBQTFXOGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-5-13(8-12(16)17)7-9-3-4-10(14)11(15)6-9/h1,3-4,6,14-15H,5,7-8H2,(H,16,17).
What are the key properties of 2-[(3,4-dihydroxyphenyl)methyl-prop-2-ynylamino]acetic acid?
2-[(3,4-dihydroxyphenyl)methyl-prop-2-ynylamino]acetic acid has a molecular weight of 235.24 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxyphenyl)methyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79284326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).