3-[[carboxy-(2-chlorophenyl)methyl]amino]propanoic acid

C11H12ClNO4 — CID 84746174

IUPAC3-[[carboxy-(2-chlorophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCNC(C(=O)O)c1ccccc1Cl
InChIInChI=1S/C11H12ClNO4/c12-8-4-2-1-3-7(8)10(11(16)17)13-6-5-9(14)15/h1-4,10,13H,5-6H2,(H,14,15)(H,16,17)
InChIKeyVJCZJVJRKIXCIV-UHFFFAOYSA-N
MW257.67 g/mol
LogP1.53
Rot. Bonds6

About 3-[[carboxy-(2-chlorophenyl)methyl]amino]propanoic acid

3-[[carboxy-(2-chlorophenyl)methyl]amino]propanoic acid (PubChem CID 84746174) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 3-[[carboxy-(2-chlorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[carboxy-(2-chlorophenyl)methyl]amino]propanoic acid
PubChem CID84746174
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name3-[[carboxy-(2-chlorophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCNC(C(=O)O)c1ccccc1Cl
InChIInChI=1S/C11H12ClNO4/c12-8-4-2-1-3-7(8)10(11(16)17)13-6-5-9(14)15/h1-4,10,13H,5-6H2,(H,14,15)(H,16,17)
InChIKeyVJCZJVJRKIXCIV-UHFFFAOYSA-N
XLogP1.53
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenyl)-2-[2-(diethylamino)ethylamino]acetic acid
CID 54890478
(2R)-2-(2-chlorophenyl)-2-(2-thiophen-2-ylethylamino)acetic acid;hydrochloride
CID 174603780
2-(2-chlorophenyl)-2-(cyclopropylmethylamino)acetic acid
CID 61002560
(2R)-2-(2-chlorophenyl)-2-(methylamino)acetic acid
CID 51886753
3-[[carboxy-(4-chlorophenyl)methyl]amino]propanoic acid
CID 82344898
3-[[carboxy-(3,4-dichlorophenyl)methyl]amino]propanoic acid
CID 84746998
2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
CID 14432
2-(4-chloroanilino)-2-(2-chlorophenyl)acetic acid
CID 54890414
2-(2-chlorophenyl)-2-(3-methylbutanoylamino)acetic acid
CID 82092999
2-(2-hydroxyethylamino)-2-(2-hydroxyphenyl)acetic acid
CID 129275046
3-[1-(2-fluorophenyl)ethylamino]propanoic acid
CID 43087232
3-[[carboxy-(4-ethylphenyl)methyl]amino]propanoic acid
CID 84747535

Frequently Asked Questions

What is the IUPAC name of 3-[[carboxy-(2-chlorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[[carboxy-(2-chlorophenyl)methyl]amino]propanoic acid (CID 84746174) is 3-[[carboxy-(2-chlorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[carboxy-(2-chlorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[[carboxy-(2-chlorophenyl)methyl]amino]propanoic acid is O=C(O)CCNC(C(=O)O)c1ccccc1Cl.
What is the InChIKey of 3-[[carboxy-(2-chlorophenyl)methyl]amino]propanoic acid?
The InChIKey is VJCZJVJRKIXCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c12-8-4-2-1-3-7(8)10(11(16)17)13-6-5-9(14)15/h1-4,10,13H,5-6H2,(H,14,15)(H,16,17).
What are the key properties of 3-[[carboxy-(2-chlorophenyl)methyl]amino]propanoic acid?
3-[[carboxy-(2-chlorophenyl)methyl]amino]propanoic acid has a molecular weight of 257.67 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[carboxy-(2-chlorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 84746174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).