2-[carboxymethyl-[1-(4-cyanophenyl)ethyl]amino]acetic acid

C13H14N2O4 — CID 65065694

IUPAC2-[carboxymethyl-[1-(4-cyanophenyl)ethyl]amino]acetic acid
SMILESCC(c1ccc(C#N)cc1)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C13H14N2O4/c1-9(11-4-2-10(6-14)3-5-11)15(7-12(16)17)8-13(18)19/h2-5,9H,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyUVHJEMUGKMBKIZ-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.09
Rot. Bonds6

About 2-[carboxymethyl-[1-(4-cyanophenyl)ethyl]amino]acetic acid

2-[carboxymethyl-[1-(4-cyanophenyl)ethyl]amino]acetic acid (PubChem CID 65065694) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-[carboxymethyl-[1-(4-cyanophenyl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[1-(4-cyanophenyl)ethyl]amino]acetic acid
PubChem CID65065694
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-[carboxymethyl-[1-(4-cyanophenyl)ethyl]amino]acetic acid
SMILESCC(c1ccc(C#N)cc1)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C13H14N2O4/c1-9(11-4-2-10(6-14)3-5-11)15(7-12(16)17)8-13(18)19/h2-5,9H,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyUVHJEMUGKMBKIZ-UHFFFAOYSA-N
XLogP1.09
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[carboxymethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]acetic acid
CID 65065744
2-[carboxymethyl-[1-(4-ethylphenyl)ethyl]amino]acetic acid
CID 65065586
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
2-[2-(dimethylamino)ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]acetic acid
CID 107426146
3-(4-cyanophenyl)-3-hydroxypropanoic acid
CID 89195276
(3S)-3-(4-cyanophenyl)pentanoic acid
CID 46932273
2-[1-(4-cyanophenyl)ethyl-ethylamino]-N-(2,4,5-trichlorophenyl)acetamide
CID 55766373
2-[1-(4-ethoxyphenyl)ethyl-(2-methylpropyl)amino]acetic acid
CID 65063803
N-(4-cyanophenyl)-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide
CID 41176479
2-[2-(4-cyanophenoxy)propanoyl-methylamino]acetic acid
CID 43092177
4-(3-oxopentan-2-yl)benzonitrile
CID 137429446
4-[1-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]ethyl]benzonitrile
CID 61018016

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[1-(4-cyanophenyl)ethyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[1-(4-cyanophenyl)ethyl]amino]acetic acid (CID 65065694) is 2-[carboxymethyl-[1-(4-cyanophenyl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[1-(4-cyanophenyl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[1-(4-cyanophenyl)ethyl]amino]acetic acid is CC(c1ccc(C#N)cc1)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[1-(4-cyanophenyl)ethyl]amino]acetic acid?
The InChIKey is UVHJEMUGKMBKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-9(11-4-2-10(6-14)3-5-11)15(7-12(16)17)8-13(18)19/h2-5,9H,7-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[carboxymethyl-[1-(4-cyanophenyl)ethyl]amino]acetic acid?
2-[carboxymethyl-[1-(4-cyanophenyl)ethyl]amino]acetic acid has a molecular weight of 262.26 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[1-(4-cyanophenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 65065694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).