(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C21H22Cl2N2O5S — CID 10413082

IUPAC(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESC[C@@]1(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H22Cl2N2O5S/c1-21(20(28)24-18(19(26)27)10-14-6-3-2-4-7-14)8-5-9-25(21)31(29,30)17-12-15(22)11-16(23)13-17/h2-4,6-7,11-13,18H,5,8-10H2,1H3,(H,24,28)(H,26,27)/t18-,21-/m0/s1
InChIKeyFZHRZAHVVNSORE-RXVVDRJESA-N
MW485.39 g/mol
LogP3.35
Rot. Bonds7

About (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 10413082) has the molecular formula C21H22Cl2N2O5S and a molecular weight of 485.39 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID10413082
Molecular FormulaC21H22Cl2N2O5S
Molecular Weight485.39 g/mol
Exact Mass484.06
IUPAC Name(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESC[C@@]1(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H22Cl2N2O5S/c1-21(20(28)24-18(19(26)27)10-14-6-3-2-4-7-14)8-5-9-25(21)31(29,30)17-12-15(22)11-16(23)13-17/h2-4,6-7,11-13,18H,5,8-10H2,1H3,(H,24,28)(H,26,27)/t18-,21-/m0/s1
InChIKeyFZHRZAHVVNSORE-RXVVDRJESA-N
XLogP3.35
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 10413082) is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is C[C@@]1(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is FZHRZAHVVNSORE-RXVVDRJESA-N. The full InChI is InChI=1S/C21H22Cl2N2O5S/c1-21(20(28)24-18(19(26)27)10-14-6-3-2-4-7-14)8-5-9-25(21)31(29,30)17-12-15(22)11-16(23)13-17/h2-4,6-7,11-13,18H,5,8-10H2,1H3,(H,24,28)(H,26,27)/t18-,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 485.39 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10413082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).