2-[carboxymethyl-[(3-ethylphenyl)carbamoyl]amino]acetic acid

C13H16N2O5 — CID 63645936

IUPAC2-[carboxymethyl-[(3-ethylphenyl)carbamoyl]amino]acetic acid
SMILESCCc1cccc(NC(=O)N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C13H16N2O5/c1-2-9-4-3-5-10(6-9)14-13(20)15(7-11(16)17)8-12(18)19/h3-6H,2,7-8H2,1H3,(H,14,20)(H,16,17)(H,18,19)
InChIKeyBFEVAGMDPCAOEU-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.25
Rot. Bonds6

About 2-[carboxymethyl-[(3-ethylphenyl)carbamoyl]amino]acetic acid

2-[carboxymethyl-[(3-ethylphenyl)carbamoyl]amino]acetic acid (PubChem CID 63645936) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[carboxymethyl-[(3-ethylphenyl)carbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(3-ethylphenyl)carbamoyl]amino]acetic acid
PubChem CID63645936
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[carboxymethyl-[(3-ethylphenyl)carbamoyl]amino]acetic acid
SMILESCCc1cccc(NC(=O)N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C13H16N2O5/c1-2-9-4-3-5-10(6-9)14-13(20)15(7-11(16)17)8-12(18)19/h3-6H,2,7-8H2,1H3,(H,14,20)(H,16,17)(H,18,19)
InChIKeyBFEVAGMDPCAOEU-UHFFFAOYSA-N
XLogP1.25
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[carboxymethyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]acetic acid
CID 63646129
2-[(3-methylphenyl)carbamoyl-propylamino]acetic acid
CID 61008181
3-(3-ethylphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431118
2-[carboxymethyl-[(3,4-dimethylphenyl)carbamoyl]amino]acetic acid
CID 63645091
1-butyl-3-(3-ethylphenyl)-1-methylurea
CID 5202320
2-[(2-amino-2-oxoethyl)-[(3-ethoxyphenyl)carbamoyl]amino]acetic acid
CID 107438347
1-N,3-N,5-N-tris(3-ethylphenyl)benzene-1,3,5-tricarboxamide
CID 67992311
2-chloro-N-(3-ethylphenyl)acetamide
CID 2384588
N-(3-ethylphenyl)-3-phenoxybenzamide
CID 7935232
1,1-diethyl-3-(3-ethylphenyl)thiourea
CID 43384839
3-[cyclopropyl-[2-(3-ethylanilino)-2-oxoethyl]amino]propanoic acid
CID 60838182
3-[[(3-ethylphenyl)-methylcarbamoyl]amino]benzamide
CID 138046134

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(3-ethylphenyl)carbamoyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(3-ethylphenyl)carbamoyl]amino]acetic acid (CID 63645936) is 2-[carboxymethyl-[(3-ethylphenyl)carbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(3-ethylphenyl)carbamoyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(3-ethylphenyl)carbamoyl]amino]acetic acid is CCc1cccc(NC(=O)N(CC(=O)O)CC(=O)O)c1.
What is the InChIKey of 2-[carboxymethyl-[(3-ethylphenyl)carbamoyl]amino]acetic acid?
The InChIKey is BFEVAGMDPCAOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-2-9-4-3-5-10(6-9)14-13(20)15(7-11(16)17)8-12(18)19/h3-6H,2,7-8H2,1H3,(H,14,20)(H,16,17)(H,18,19).
What are the key properties of 2-[carboxymethyl-[(3-ethylphenyl)carbamoyl]amino]acetic acid?
2-[carboxymethyl-[(3-ethylphenyl)carbamoyl]amino]acetic acid has a molecular weight of 280.28 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(3-ethylphenyl)carbamoyl]amino]acetic acid is sourced from PubChem (CID 63645936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).