3-[4-(ethoxycarbonylamino)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

C25H28F3N3O7S — CID 20793967

IUPAC3-[4-(ethoxycarbonylamino)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCCOC(=O)Nc1ccc(CC(NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)cc1
InChIInChI=1S/C25H28F3N3O7S/c1-3-38-23(35)29-18-10-8-16(9-11-18)14-20(21(32)33)30-22(34)24(2)12-5-13-31(24)39(36,37)19-7-4-6-17(15-19)25(26,27)28/h4,6-11,15,20H,3,5,12-14H2,1-2H3,(H,29,35)(H,30,34)(H,32,33)/t20?,24-/m0/s1
InChIKeyIQIMOSHRIINNHE-JWIMYKKASA-N
MW571.57 g/mol
LogP3.63
Rot. Bonds9

About 3-[4-(ethoxycarbonylamino)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

3-[4-(ethoxycarbonylamino)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 20793967) has the molecular formula C25H28F3N3O7S and a molecular weight of 571.57 g/mol. Its IUPAC name is 3-[4-(ethoxycarbonylamino)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(ethoxycarbonylamino)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID20793967
Molecular FormulaC25H28F3N3O7S
Molecular Weight571.57 g/mol
Exact Mass571.16
IUPAC Name3-[4-(ethoxycarbonylamino)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCCOC(=O)Nc1ccc(CC(NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)cc1
InChIInChI=1S/C25H28F3N3O7S/c1-3-38-23(35)29-18-10-8-16(9-11-18)14-20(21(32)33)30-22(34)24(2)12-5-13-31(24)39(36,37)19-7-4-6-17(15-19)25(26,27)28/h4,6-11,15,20H,3,5,12-14H2,1-2H3,(H,29,35)(H,30,34)(H,32,33)/t20?,24-/m0/s1
InChIKeyIQIMOSHRIINNHE-JWIMYKKASA-N
XLogP3.63
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.57
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[4-(ethoxycarbonylamino)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic 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

3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20687472
3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20793946
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 10117970
2-[[1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 22395861
2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(diethylcarbamoyloxy)phenyl]propanoic acid
CID 20793865
2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorobenzoyl)phenyl]propanoic acid
CID 20793924
2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorophenyl)sulfonylphenyl]propanoic acid
CID 54084680
(2S)-2-[[(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 139892533
2-[[(2S)-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(dimethylcarbamoyl)phenyl]phenyl]propanoic acid
CID 20687462
3-[4-(4-cyanophenoxy)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20793853
(2S)-2-[[(4R)-4-amino-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 69351456
(2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 2185120

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethoxycarbonylamino)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[4-(ethoxycarbonylamino)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 20793967) is 3-[4-(ethoxycarbonylamino)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-(ethoxycarbonylamino)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[4-(ethoxycarbonylamino)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is CCOC(=O)Nc1ccc(CC(NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)cc1.
What is the InChIKey of 3-[4-(ethoxycarbonylamino)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is IQIMOSHRIINNHE-JWIMYKKASA-N. The full InChI is InChI=1S/C25H28F3N3O7S/c1-3-38-23(35)29-18-10-8-16(9-11-18)14-20(21(32)33)30-22(34)24(2)12-5-13-31(24)39(36,37)19-7-4-6-17(15-19)25(26,27)28/h4,6-11,15,20H,3,5,12-14H2,1-2H3,(H,29,35)(H,30,34)(H,32,33)/t20?,24-/m0/s1.
What are the key properties of 3-[4-(ethoxycarbonylamino)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
3-[4-(ethoxycarbonylamino)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 571.57 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethoxycarbonylamino)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 20793967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).