2-[carboxymethyl-[(3-cyanophenyl)-methylcarbamoyl]amino]acetic acid

C13H13N3O5 — CID 63645997

IUPAC2-[carboxymethyl-[(3-cyanophenyl)-methylcarbamoyl]amino]acetic acid
SMILESCN(C(=O)N(CC(=O)O)CC(=O)O)c1cccc(C#N)c1
InChIInChI=1S/C13H13N3O5/c1-15(10-4-2-3-9(5-10)6-14)13(21)16(7-11(17)18)8-12(19)20/h2-5H,7-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyOHZCNNVJSQBROM-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.59
Rot. Bonds5

About 2-[carboxymethyl-[(3-cyanophenyl)-methylcarbamoyl]amino]acetic acid

2-[carboxymethyl-[(3-cyanophenyl)-methylcarbamoyl]amino]acetic acid (PubChem CID 63645997) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-[carboxymethyl-[(3-cyanophenyl)-methylcarbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(3-cyanophenyl)-methylcarbamoyl]amino]acetic acid
PubChem CID63645997
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name2-[carboxymethyl-[(3-cyanophenyl)-methylcarbamoyl]amino]acetic acid
SMILESCN(C(=O)N(CC(=O)O)CC(=O)O)c1cccc(C#N)c1
InChIInChI=1S/C13H13N3O5/c1-15(10-4-2-3-9(5-10)6-14)13(21)16(7-11(17)18)8-12(19)20/h2-5H,7-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyOHZCNNVJSQBROM-UHFFFAOYSA-N
XLogP0.59
TPSA121.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3-cyanophenyl)-methylcarbamoyl]-methylamino]propanoic acid
CID 62981867
1-(3-cyanophenyl)-3-(3-isocyanophenyl)-1,3-dimethylurea
CID 58283045
N-(3-cyanophenyl)-N-methyl-3-phenylpropanamide
CID 47407952
N-(3-cyanophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 55209867
3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid
CID 62981166
2-amino-N-(3-cyanophenyl)-N-methylpropanamide
CID 62981812
N-(3-cyanophenyl)-N,4-dimethylpentanamide
CID 60588260
2-amino-N-(3-cyanophenyl)-2-ethyl-N-methylbutanamide
CID 79813224
2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
CID 22135068
2-[2-[[(3-cyanophenyl)-methylcarbamoyl]amino]ethoxy]acetic acid
CID 79463565
N-(3-cyanophenyl)-N,2-dimethylpentanamide
CID 55151892
5-bromo-N-(3-cyanophenyl)-N-methylpentanamide
CID 107910030

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(3-cyanophenyl)-methylcarbamoyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(3-cyanophenyl)-methylcarbamoyl]amino]acetic acid (CID 63645997) is 2-[carboxymethyl-[(3-cyanophenyl)-methylcarbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(3-cyanophenyl)-methylcarbamoyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(3-cyanophenyl)-methylcarbamoyl]amino]acetic acid is CN(C(=O)N(CC(=O)O)CC(=O)O)c1cccc(C#N)c1.
What is the InChIKey of 2-[carboxymethyl-[(3-cyanophenyl)-methylcarbamoyl]amino]acetic acid?
The InChIKey is OHZCNNVJSQBROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-15(10-4-2-3-9(5-10)6-14)13(21)16(7-11(17)18)8-12(19)20/h2-5H,7-8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[carboxymethyl-[(3-cyanophenyl)-methylcarbamoyl]amino]acetic acid?
2-[carboxymethyl-[(3-cyanophenyl)-methylcarbamoyl]amino]acetic acid has a molecular weight of 291.26 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(3-cyanophenyl)-methylcarbamoyl]amino]acetic acid is sourced from PubChem (CID 63645997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).