3-[carboxy-[carboxy(phenyl)methyl]amino]propanoic acid

C12H13NO6 — CID 126650108

IUPAC3-[carboxy-[carboxy(phenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C12H13NO6/c14-9(15)6-7-13(12(18)19)10(11(16)17)8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyXUFUWXVKTUHEGR-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.27
Rot. Bonds6

About 3-[carboxy-[carboxy(phenyl)methyl]amino]propanoic acid

3-[carboxy-[carboxy(phenyl)methyl]amino]propanoic acid (PubChem CID 126650108) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 3-[carboxy-[carboxy(phenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[carboxy-[carboxy(phenyl)methyl]amino]propanoic acid
PubChem CID126650108
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name3-[carboxy-[carboxy(phenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C12H13NO6/c14-9(15)6-7-13(12(18)19)10(11(16)17)8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyXUFUWXVKTUHEGR-UHFFFAOYSA-N
XLogP1.27
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[[carboxy(phenyl)methyl]-hydroxyamino]ethyl-hydroxyamino]-2-phenylacetic acid
CID 140872760
3-[1-phenylethyl(propanoyl)amino]propanoic acid
CID 82323265
3-[benzoyl(1-phenylethyl)amino]propanoic acid
CID 82324526
3-[(2-hydroxy-2-phenylacetyl)-propan-2-ylamino]propanoic acid
CID 60832767
3-[2,2-diphenylethyl(methyl)amino]propanoic acid
CID 107292983
(2R)-2-[ethyl(methoxycarbonyl)amino]-2-phenylacetic acid
CID 67681844
2-(N-bromoanilino)-2-phenylacetic acid
CID 102137930
3-[methyl(2-phenylbutyl)amino]propanoic acid
CID 122037378
2-[benzoyl(2-carboxyethyl)amino]propanoic acid
CID 82324506
3-[[carboxy-(4-hydroxyphenyl)methyl]-methylamino]propanoic acid
CID 84750142
(2R)-2-(diethylamino)-2-phenylacetic acid;hydrochloride
CID 66750067
2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-phenylacetic acid
CID 79387422

Frequently Asked Questions

What is the IUPAC name of 3-[carboxy-[carboxy(phenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[carboxy-[carboxy(phenyl)methyl]amino]propanoic acid (CID 126650108) is 3-[carboxy-[carboxy(phenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[carboxy-[carboxy(phenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[carboxy-[carboxy(phenyl)methyl]amino]propanoic acid is O=C(O)CCN(C(=O)O)C(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[carboxy-[carboxy(phenyl)methyl]amino]propanoic acid?
The InChIKey is XUFUWXVKTUHEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c14-9(15)6-7-13(12(18)19)10(11(16)17)8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 3-[carboxy-[carboxy(phenyl)methyl]amino]propanoic acid?
3-[carboxy-[carboxy(phenyl)methyl]amino]propanoic acid has a molecular weight of 267.24 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxy-[carboxy(phenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 126650108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).