(2S,4S)-1-[3-(4-chlorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C14H16ClNO4S — CID 64714567

IUPAC(2S,4S)-1-[3-(4-chlorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO4S/c15-9-1-3-11(4-2-9)21-6-5-13(18)16-8-10(17)7-12(16)14(19)20/h1-4,10,12,17H,5-8H2,(H,19,20)/t10-,12-/m0/s1
InChIKeyKIALHYOJMXYTOE-JQWIXIFHSA-N
MW329.81 g/mol
LogP1.87
Rot. Bonds5

About (2S,4S)-1-[3-(4-chlorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[3-(4-chlorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 64714567) has the molecular formula C14H16ClNO4S and a molecular weight of 329.81 g/mol. Its IUPAC name is (2S,4S)-1-[3-(4-chlorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[3-(4-chlorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID64714567
Molecular FormulaC14H16ClNO4S
Molecular Weight329.81 g/mol
Exact Mass329.05
IUPAC Name(2S,4S)-1-[3-(4-chlorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO4S/c15-9-1-3-11(4-2-9)21-6-5-13(18)16-8-10(17)7-12(16)14(19)20/h1-4,10,12,17H,5-8H2,(H,19,20)/t10-,12-/m0/s1
InChIKeyKIALHYOJMXYTOE-JQWIXIFHSA-N
XLogP1.87
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-1-[3-(4-chlorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic 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,4S)-4-hydroxy-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 64714756
(2S,4R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841630
(2R,4R)-4-hydroxy-1-(4-phenylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid
CID 79000297
(2S,4S)-1-[2-(3,4-difluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712652
(4R)-3-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61144837
3-(4-chlorophenyl)sulfanyl-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]propan-1-one
CID 79410640
(2S,4S)-4-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 64714414
(2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30051868
(2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712988
(2S,4S)-1-[2-(2,4-dichlorophenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713514
1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43185753
(2R,4R)-1-[2-(3-chlorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000883

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[3-(4-chlorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[3-(4-chlorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 64714567) is (2S,4S)-1-[3-(4-chlorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[3-(4-chlorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[3-(4-chlorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of (2S,4S)-1-[3-(4-chlorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is KIALHYOJMXYTOE-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H16ClNO4S/c15-9-1-3-11(4-2-9)21-6-5-13(18)16-8-10(17)7-12(16)14(19)20/h1-4,10,12,17H,5-8H2,(H,19,20)/t10-,12-/m0/s1.
What are the key properties of (2S,4S)-1-[3-(4-chlorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[3-(4-chlorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 329.81 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[3-(4-chlorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64714567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).