(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

C21H23ClN2O5S — CID 21129661

IUPAC(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C21H23ClN2O5S/c1-14-4-10-17(11-5-14)30(28,29)24-12-2-3-19(24)20(25)23-18(21(26)27)13-15-6-8-16(22)9-7-15/h4-11,18-19H,2-3,12-13H2,1H3,(H,23,25)(H,26,27)/t18-,19-/m0/s1
InChIKeyYDWOBANQIMCOLJ-OALUTQOASA-N
MW450.94 g/mol
LogP2.61
Rot. Bonds7

About (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 21129661) has the molecular formula C21H23ClN2O5S and a molecular weight of 450.94 g/mol. Its IUPAC name is (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID21129661
Molecular FormulaC21H23ClN2O5S
Molecular Weight450.94 g/mol
Exact Mass450.10
IUPAC Name(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C21H23ClN2O5S/c1-14-4-10-17(11-5-14)30(28,29)24-12-2-3-19(24)20(25)23-18(21(26)27)13-15-6-8-16(22)9-7-15/h4-11,18-19H,2-3,12-13H2,1H3,(H,23,25)(H,26,27)/t18-,19-/m0/s1
InChIKeyYDWOBANQIMCOLJ-OALUTQOASA-N
XLogP2.61
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)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

(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666
(2S)-5-(4-chloroanilino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 22096132
2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 18338238
(2S)-3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 70054498
2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenoxy]benzoic acid
CID 54558622
2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenoxyprop-1-ynyl)phenyl]propanoic acid
CID 70052548
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250
(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-phenylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 10077612
(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenylpropylcarbamothioylamino)phenyl]propanoic acid
CID 87878003
2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 18510639
2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]benzoic acid
CID 20687428
(2R)-2-methyl-3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 97324577

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 21129661) is (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is YDWOBANQIMCOLJ-OALUTQOASA-N. The full InChI is InChI=1S/C21H23ClN2O5S/c1-14-4-10-17(11-5-14)30(28,29)24-12-2-3-19(24)20(25)23-18(21(26)27)13-15-6-8-16(22)9-7-15/h4-11,18-19H,2-3,12-13H2,1H3,(H,23,25)(H,26,27)/t18-,19-/m0/s1.
What are the key properties of (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 450.94 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 21129661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).