2-[[(2S)-3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoic acid

C33H32N2O5 — CID 10324899

IUPAC2-[[(2S)-3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoic acid
SMILESCCOC(=O)[C@H](Cc1ccc(-c2cccc(CN(C)C(=O)c3ccccc3)c2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C33H32N2O5/c1-3-40-33(39)30(34-29-15-8-7-14-28(29)32(37)38)21-23-16-18-25(19-17-23)27-13-9-10-24(20-27)22-35(2)31(36)26-11-5-4-6-12-26/h4-20,30,34H,3,21-22H2,1-2H3,(H,37,38)/t30-/m0/s1
InChIKeyCOXQZTXLMPQFIE-PMERELPUSA-N
MW536.63 g/mol
LogP5.91
Rot. Bonds11

About 2-[[(2S)-3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoic acid

2-[[(2S)-3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoic acid (PubChem CID 10324899) has the molecular formula C33H32N2O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is 2-[[(2S)-3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(2S)-3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoic acid
PubChem CID10324899
Molecular FormulaC33H32N2O5
Molecular Weight536.63 g/mol
Exact Mass536.23
IUPAC Name2-[[(2S)-3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoic acid
SMILESCCOC(=O)[C@H](Cc1ccc(-c2cccc(CN(C)C(=O)c3ccccc3)c2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C33H32N2O5/c1-3-40-33(39)30(34-29-15-8-7-14-28(29)32(37)38)21-23-16-18-25(19-17-23)27-13-9-10-24(20-27)22-35(2)31(36)26-11-5-4-6-12-26/h4-20,30,34H,3,21-22H2,1-2H3,(H,37,38)/t30-/m0/s1
InChIKeyCOXQZTXLMPQFIE-PMERELPUSA-N
XLogP5.91
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S)-3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]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

ethyl 2-[[3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoate
CID 73087939
2-(2-benzoylanilino)-3-[4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 77490608
methyl 2-(2-benzoylanilino)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]propanoate
CID 67147917
(2S)-2-(2-benzoylanilino)-N,N-dibenzyl-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanamide
CID 10010407
(2S)-2-(2-benzoylanilino)-3-[4-[3-[benzylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 68643248
3-amino-2-[[4-[3-[[benzoyl(ethyl)amino]methyl]phenyl]phenyl]methyl]-3-oxopropanoic acid
CID 22341474
naphthalen-2-ylmethyl 2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 91352781
N-[[3-[4-[2-ethoxy-2-(5-propyl-1,3,4-oxadiazol-2-yl)ethyl]phenyl]phenyl]methyl]-N-methyl-4-phenoxybenzamide
CID 10460765
(2S)-2-ethoxy-3-[2-[3-[[methyl-(4-phenylbenzoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 91035288
2-[4-[3-[[[4-(2,2-dimethylhydrazinyl)-4-oxobutanoyl]-methylamino]methyl]phenyl]anilino]benzoic acid
CID 69417596
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid
CID 58280549
2-amino-N-[[3-(4-benzoylphenyl)phenyl]methyl]-N-methylacetamide
CID 70572253

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoic acid?
The IUPAC name of 2-[[(2S)-3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoic acid (CID 10324899) is 2-[[(2S)-3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[(2S)-3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoic acid?
The canonical SMILES for 2-[[(2S)-3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoic acid is CCOC(=O)[C@H](Cc1ccc(-c2cccc(CN(C)C(=O)c3ccccc3)c2)cc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(2S)-3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoic acid?
The InChIKey is COXQZTXLMPQFIE-PMERELPUSA-N. The full InChI is InChI=1S/C33H32N2O5/c1-3-40-33(39)30(34-29-15-8-7-14-28(29)32(37)38)21-23-16-18-25(19-17-23)27-13-9-10-24(20-27)22-35(2)31(36)26-11-5-4-6-12-26/h4-20,30,34H,3,21-22H2,1-2H3,(H,37,38)/t30-/m0/s1.
What are the key properties of 2-[[(2S)-3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoic acid?
2-[[(2S)-3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoic acid has a molecular weight of 536.63 g/mol, XLogP of 5.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoic acid is sourced from PubChem (CID 10324899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).