(2S)-2-ethoxy-3-[2-[3-[[methyl-(4-phenylbenzoyl)amino]methyl]phenyl]phenyl]propanoic acid

C32H31NO4 — CID 91035288

IUPAC(2S)-2-ethoxy-3-[2-[3-[[methyl-(4-phenylbenzoyl)amino]methyl]phenyl]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccccc1-c1cccc(CN(C)C(=O)c2ccc(-c3ccccc3)cc2)c1)C(=O)O
InChIInChI=1S/C32H31NO4/c1-3-37-30(32(35)36)21-28-13-7-8-15-29(28)27-14-9-10-23(20-27)22-33(2)31(34)26-18-16-25(17-19-26)24-11-5-4-6-12-24/h4-20,30H,3,21-22H2,1-2H3,(H,35,36)/t30-/m0/s1
InChIKeyYNCWPMUAOPXZJC-PMERELPUSA-N
MW493.60 g/mol
LogP6.32
Rot. Bonds10

About (2S)-2-ethoxy-3-[2-[3-[[methyl-(4-phenylbenzoyl)amino]methyl]phenyl]phenyl]propanoic acid

(2S)-2-ethoxy-3-[2-[3-[[methyl-(4-phenylbenzoyl)amino]methyl]phenyl]phenyl]propanoic acid (PubChem CID 91035288) has the molecular formula C32H31NO4 and a molecular weight of 493.60 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[2-[3-[[methyl-(4-phenylbenzoyl)amino]methyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[2-[3-[[methyl-(4-phenylbenzoyl)amino]methyl]phenyl]phenyl]propanoic acid
PubChem CID91035288
Molecular FormulaC32H31NO4
Molecular Weight493.60 g/mol
Exact Mass493.23
IUPAC Name(2S)-2-ethoxy-3-[2-[3-[[methyl-(4-phenylbenzoyl)amino]methyl]phenyl]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccccc1-c1cccc(CN(C)C(=O)c2ccc(-c3ccccc3)cc2)c1)C(=O)O
InChIInChI=1S/C32H31NO4/c1-3-37-30(32(35)36)21-28-13-7-8-15-29(28)27-14-9-10-23(20-27)22-33(2)31(34)26-18-16-25(17-19-26)24-11-5-4-6-12-24/h4-20,30H,3,21-22H2,1-2H3,(H,35,36)/t30-/m0/s1
InChIKeyYNCWPMUAOPXZJC-PMERELPUSA-N
XLogP6.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethoxy-3-phenylpropanoic acid
CID 54403311
N-[[3-[4-[3-[benzyl(methyl)amino]-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl]-6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide
CID 10009709
2-[[(2S)-3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoic acid
CID 10324899
ethyl 2-[[3-[4-[3-[[benzoyl(methyl)amino]methyl]phenyl]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]benzoate
CID 73087939
N-[[3-[4-[2-ethoxy-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]phenyl]methyl]-6-hydroxy-N-methylnaphthalene-2-carboxamide
CID 10460565
N-[[3-[4-[2-ethoxy-2-(5-propyl-1,3,4-oxadiazol-2-yl)ethyl]phenyl]phenyl]methyl]-N-methyl-4-phenoxybenzamide
CID 10460765
2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
CID 18443601
[3-[4-[3-(2-butanoylhydrazinyl)-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl-methylcarbamic acid
CID 91406190
(2S)-2-ethoxy-3-[6-[3-[[heptanoyl(methyl)amino]methyl]phenyl]-3-pyridinyl]propanoic acid
CID 67147794
2-amino-N-[[3-(4-benzoylphenyl)phenyl]methyl]-N-methylacetamide
CID 70572253
(2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 11187872
2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid
CID 25115788

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[2-[3-[[methyl-(4-phenylbenzoyl)amino]methyl]phenyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[2-[3-[[methyl-(4-phenylbenzoyl)amino]methyl]phenyl]phenyl]propanoic acid (CID 91035288) is (2S)-2-ethoxy-3-[2-[3-[[methyl-(4-phenylbenzoyl)amino]methyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[2-[3-[[methyl-(4-phenylbenzoyl)amino]methyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[2-[3-[[methyl-(4-phenylbenzoyl)amino]methyl]phenyl]phenyl]propanoic acid is CCO[C@@H](Cc1ccccc1-c1cccc(CN(C)C(=O)c2ccc(-c3ccccc3)cc2)c1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[2-[3-[[methyl-(4-phenylbenzoyl)amino]methyl]phenyl]phenyl]propanoic acid?
The InChIKey is YNCWPMUAOPXZJC-PMERELPUSA-N. The full InChI is InChI=1S/C32H31NO4/c1-3-37-30(32(35)36)21-28-13-7-8-15-29(28)27-14-9-10-23(20-27)22-33(2)31(34)26-18-16-25(17-19-26)24-11-5-4-6-12-24/h4-20,30H,3,21-22H2,1-2H3,(H,35,36)/t30-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[2-[3-[[methyl-(4-phenylbenzoyl)amino]methyl]phenyl]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[2-[3-[[methyl-(4-phenylbenzoyl)amino]methyl]phenyl]phenyl]propanoic acid has a molecular weight of 493.60 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[2-[3-[[methyl-(4-phenylbenzoyl)amino]methyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 91035288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).