2-[carboxymethyl-[1-(4-chlorophenyl)propyl]amino]acetic acid

C13H16ClNO4 — CID 65065919

IUPAC2-[carboxymethyl-[1-(4-chlorophenyl)propyl]amino]acetic acid
SMILESCCC(c1ccc(Cl)cc1)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C13H16ClNO4/c1-2-11(9-3-5-10(14)6-4-9)15(7-12(16)17)8-13(18)19/h3-6,11H,2,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyVTOXNACKHKTKOH-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.26
Rot. Bonds7

About 2-[carboxymethyl-[1-(4-chlorophenyl)propyl]amino]acetic acid

2-[carboxymethyl-[1-(4-chlorophenyl)propyl]amino]acetic acid (PubChem CID 65065919) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-[carboxymethyl-[1-(4-chlorophenyl)propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[1-(4-chlorophenyl)propyl]amino]acetic acid
PubChem CID65065919
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name2-[carboxymethyl-[1-(4-chlorophenyl)propyl]amino]acetic acid
SMILESCCC(c1ccc(Cl)cc1)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C13H16ClNO4/c1-2-11(9-3-5-10(14)6-4-9)15(7-12(16)17)8-13(18)19/h3-6,11H,2,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyVTOXNACKHKTKOH-UHFFFAOYSA-N
XLogP2.26
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(dimethylamino)ethyl-[1-(4-methylphenyl)propyl]amino]acetic acid
CID 107426247
2-[1-(3-chlorophenyl)propyl-(2-methylpropyl)amino]acetic acid
CID 65064776
2-[1-(3-chlorophenyl)propyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265740
2-[[2-amino-1-(4-chlorophenyl)ethyl]-(2-amino-2-oxoethyl)amino]acetamide
CID 62921858
2-[1-(4-chlorophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid
CID 65055047
[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]-methylcarbamic acid
CID 146585189
2-[[(2S,3S)-3-(4-chlorophenyl)butan-2-yl]-methylamino]acetic acid
CID 100639003
2-[[(2S,3R)-3-(4-chlorophenyl)butan-2-yl]-methylamino]acetic acid
CID 100638991
(3R)-3-[bis(carboxymethyl)amino]-3-phenylpropanoic acid
CID 7375300
2-[carboxymethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]acetic acid
CID 65065744
3-[1-phenylpropyl(propyl)amino]propanoic acid
CID 119135012
2-[(1S)-1-(4-chlorophenyl)propyl]propanedioic acid
CID 902051

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[1-(4-chlorophenyl)propyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[1-(4-chlorophenyl)propyl]amino]acetic acid (CID 65065919) is 2-[carboxymethyl-[1-(4-chlorophenyl)propyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[1-(4-chlorophenyl)propyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[1-(4-chlorophenyl)propyl]amino]acetic acid is CCC(c1ccc(Cl)cc1)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[1-(4-chlorophenyl)propyl]amino]acetic acid?
The InChIKey is VTOXNACKHKTKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-2-11(9-3-5-10(14)6-4-9)15(7-12(16)17)8-13(18)19/h3-6,11H,2,7-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[carboxymethyl-[1-(4-chlorophenyl)propyl]amino]acetic acid?
2-[carboxymethyl-[1-(4-chlorophenyl)propyl]amino]acetic acid has a molecular weight of 285.73 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[1-(4-chlorophenyl)propyl]amino]acetic acid is sourced from PubChem (CID 65065919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).