(2S)-2-[[(4R)-3-(3-chlorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-sulfooxyphenyl)propanoic acid

C19H19ClN2O9S3 — CID 139912567

IUPAC(2S)-2-[[(4R)-3-(3-chlorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-sulfooxyphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H]1CSCN1S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H19ClN2O9S3/c20-13-2-1-3-15(9-13)33(26,27)22-11-32-10-17(22)18(23)21-16(19(24)25)8-12-4-6-14(7-5-12)31-34(28,29)30/h1-7,9,16-17H,8,10-11H2,(H,21,23)(H,24,25)(H,28,29,30)/t16-,17-/m0/s1
InChIKeyQTCFKBLRIBGFRN-IRXDYDNUSA-N
MW551.02 g/mol
LogP1.40
Rot. Bonds9

About (2S)-2-[[(4R)-3-(3-chlorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-sulfooxyphenyl)propanoic acid

(2S)-2-[[(4R)-3-(3-chlorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-sulfooxyphenyl)propanoic acid (PubChem CID 139912567) has the molecular formula C19H19ClN2O9S3 and a molecular weight of 551.02 g/mol. Its IUPAC name is (2S)-2-[[(4R)-3-(3-chlorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-sulfooxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4R)-3-(3-chlorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-sulfooxyphenyl)propanoic acid
PubChem CID139912567
Molecular FormulaC19H19ClN2O9S3
Molecular Weight551.02 g/mol
Exact Mass549.99
IUPAC Name(2S)-2-[[(4R)-3-(3-chlorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-sulfooxyphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H]1CSCN1S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H19ClN2O9S3/c20-13-2-1-3-15(9-13)33(26,27)22-11-32-10-17(22)18(23)21-16(19(24)25)8-12-4-6-14(7-5-12)31-34(28,29)30/h1-7,9,16-17H,8,10-11H2,(H,21,23)(H,24,25)(H,28,29,30)/t16-,17-/m0/s1
InChIKeyQTCFKBLRIBGFRN-IRXDYDNUSA-N
XLogP1.40
TPSA167.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.02
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R)-3-(3-chlorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-sulfooxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(4R)-3-(3-chlorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-sulfooxyphenyl)propanoic acid (CID 139912567) is (2S)-2-[[(4R)-3-(3-chlorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-sulfooxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(4R)-3-(3-chlorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-sulfooxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(4R)-3-(3-chlorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-sulfooxyphenyl)propanoic acid is O=C(O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H]1CSCN1S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of (2S)-2-[[(4R)-3-(3-chlorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-sulfooxyphenyl)propanoic acid?
The InChIKey is QTCFKBLRIBGFRN-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H19ClN2O9S3/c20-13-2-1-3-15(9-13)33(26,27)22-11-32-10-17(22)18(23)21-16(19(24)25)8-12-4-6-14(7-5-12)31-34(28,29)30/h1-7,9,16-17H,8,10-11H2,(H,21,23)(H,24,25)(H,28,29,30)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(4R)-3-(3-chlorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-sulfooxyphenyl)propanoic acid?
(2S)-2-[[(4R)-3-(3-chlorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-sulfooxyphenyl)propanoic acid has a molecular weight of 551.02 g/mol, XLogP of 1.40, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4R)-3-(3-chlorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-sulfooxyphenyl)propanoic acid is sourced from PubChem (CID 139912567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).