4-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethyl]benzoic acid

C20H22N2O5 — CID 174478918

IUPAC4-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethyl]benzoic acid
SMILESCN(CC(=O)NCCc1ccc(C(=O)O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O5/c1-22(20(26)27-14-16-5-3-2-4-6-16)13-18(23)21-12-11-15-7-9-17(10-8-15)19(24)25/h2-10H,11-14H2,1H3,(H,21,23)(H,24,25)
InChIKeyASIWRRCAAKGTCQ-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.31
Rot. Bonds8

About 4-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethyl]benzoic acid

4-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethyl]benzoic acid (PubChem CID 174478918) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethyl]benzoic acid
PubChem CID174478918
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name4-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethyl]benzoic acid
SMILESCN(CC(=O)NCCc1ccc(C(=O)O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O5/c1-22(20(26)27-14-16-5-3-2-4-6-16)13-18(23)21-12-11-15-7-9-17(10-8-15)19(24)25/h2-10H,11-14H2,1H3,(H,21,23)(H,24,25)
InChIKeyASIWRRCAAKGTCQ-UHFFFAOYSA-N
XLogP2.31
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]ethyl]benzoic acid
CID 120512997
4-(dimethylcarbamoyloxymethyl)benzoic acid
CID 175337279
methyl N-methoxycarbonyl-N-[2-oxo-2-(2-phenylethylamino)ethyl]carbamate
CID 122198754
methyl 2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 177128218
2-[benzyl(methyl)amino]-N-(2-phenylethyl)acetamide
CID 54808729
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid
CID 119168685
[methyl(phenylmethoxycarbonyl)amino]methyl benzoate
CID 143845150
4-[2-[(3-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
CID 64677982
benzyl 3-(4-hydroxyphenyl)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]propanoate
CID 3678567
benzyl N-methyl-N-[2-[2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethylamino]-2-oxoethyl]carbamate
CID 131719971
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethyl]benzoic acid (CID 174478918) is 4-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethyl]benzoic acid is CN(CC(=O)NCCc1ccc(C(=O)O)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of 4-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethyl]benzoic acid?
The InChIKey is ASIWRRCAAKGTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-22(20(26)27-14-16-5-3-2-4-6-16)13-18(23)21-12-11-15-7-9-17(10-8-15)19(24)25/h2-10H,11-14H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 4-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethyl]benzoic acid?
4-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethyl]benzoic acid has a molecular weight of 370.41 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 174478918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).