2-[carboxymethyl-[(3,4-dimethylphenyl)carbamoyl]amino]acetic acid

C13H16N2O5 — CID 63645091

IUPAC2-[carboxymethyl-[(3,4-dimethylphenyl)carbamoyl]amino]acetic acid
SMILESCc1ccc(NC(=O)N(CC(=O)O)CC(=O)O)cc1C
InChIInChI=1S/C13H16N2O5/c1-8-3-4-10(5-9(8)2)14-13(20)15(6-11(16)17)7-12(18)19/h3-5H,6-7H2,1-2H3,(H,14,20)(H,16,17)(H,18,19)
InChIKeyMGRHGZUSUZVZEY-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.31
Rot. Bonds5

About 2-[carboxymethyl-[(3,4-dimethylphenyl)carbamoyl]amino]acetic acid

2-[carboxymethyl-[(3,4-dimethylphenyl)carbamoyl]amino]acetic acid (PubChem CID 63645091) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[carboxymethyl-[(3,4-dimethylphenyl)carbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(3,4-dimethylphenyl)carbamoyl]amino]acetic acid
PubChem CID63645091
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[carboxymethyl-[(3,4-dimethylphenyl)carbamoyl]amino]acetic acid
SMILESCc1ccc(NC(=O)N(CC(=O)O)CC(=O)O)cc1C
InChIInChI=1S/C13H16N2O5/c1-8-3-4-10(5-9(8)2)14-13(20)15(6-11(16)17)7-12(18)19/h3-5H,6-7H2,1-2H3,(H,14,20)(H,16,17)(H,18,19)
InChIKeyMGRHGZUSUZVZEY-UHFFFAOYSA-N
XLogP1.31
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-amino-2-oxoethyl)-[(3,4-dimethylphenyl)carbamoyl]amino]acetic acid
CID 107437614
2-[(2-amino-2-oxoethyl)-[(4-methoxy-3-methylphenyl)carbamoyl]amino]acetic acid
CID 107438322
2-[ethyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]acetic acid
CID 62813606
N-[(3,4-dimethylphenyl)carbamoyl]-N-methylpropanamide
CID 144808255
2-[(3-fluoro-4-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263446
2-[carboxymethyl-[(3-ethylphenyl)carbamoyl]amino]acetic acid
CID 63645936
2-[(4-fluoro-3-methylphenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid
CID 79271553
2-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]acetic acid
CID 43135768
2-[carboxymethyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]acetic acid
CID 63646129
2-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]acetic acid
CID 115378578
N,N'-bis(3,4-dimethylphenyl)oxamide
CID 3278038
1-tert-butyl-3-(3,4-dimethylphenyl)-1-ethylurea
CID 108894089

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(3,4-dimethylphenyl)carbamoyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(3,4-dimethylphenyl)carbamoyl]amino]acetic acid (CID 63645091) is 2-[carboxymethyl-[(3,4-dimethylphenyl)carbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(3,4-dimethylphenyl)carbamoyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(3,4-dimethylphenyl)carbamoyl]amino]acetic acid is Cc1ccc(NC(=O)N(CC(=O)O)CC(=O)O)cc1C.
What is the InChIKey of 2-[carboxymethyl-[(3,4-dimethylphenyl)carbamoyl]amino]acetic acid?
The InChIKey is MGRHGZUSUZVZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8-3-4-10(5-9(8)2)14-13(20)15(6-11(16)17)7-12(18)19/h3-5H,6-7H2,1-2H3,(H,14,20)(H,16,17)(H,18,19).
What are the key properties of 2-[carboxymethyl-[(3,4-dimethylphenyl)carbamoyl]amino]acetic acid?
2-[carboxymethyl-[(3,4-dimethylphenyl)carbamoyl]amino]acetic acid has a molecular weight of 280.28 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(3,4-dimethylphenyl)carbamoyl]amino]acetic acid is sourced from PubChem (CID 63645091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).