(2S)-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]propanoic acid

C24H27ClFN3O7S2 — CID 20789966

IUPAC(2S)-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@@H](C(=O)O)N(C(=O)[C@H]2NC(C)(C)CS2)S(=O)(=O)c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C24H27ClFN3O7S2/c1-24(2)13-37-20(27-24)21(30)29(38(34,35)16-8-6-15(26)7-9-16)18(22(31)32)12-14-5-10-19(17(25)11-14)36-23(33)28(3)4/h5-11,18,20,27H,12-13H2,1-4H3,(H,31,32)/t18-,20-/m0/s1
InChIKeyFBSUWZSLRGUJDT-ICSRJNTNSA-N
MW588.08 g/mol
LogP3.19
Rot. Bonds8

About (2S)-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]propanoic acid

(2S)-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]propanoic acid (PubChem CID 20789966) has the molecular formula C24H27ClFN3O7S2 and a molecular weight of 588.08 g/mol. Its IUPAC name is (2S)-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]propanoic acid
PubChem CID20789966
Molecular FormulaC24H27ClFN3O7S2
Molecular Weight588.08 g/mol
Exact Mass587.10
IUPAC Name(2S)-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@@H](C(=O)O)N(C(=O)[C@H]2NC(C)(C)CS2)S(=O)(=O)c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C24H27ClFN3O7S2/c1-24(2)13-37-20(27-24)21(30)29(38(34,35)16-8-6-15(26)7-9-16)18(22(31)32)12-14-5-10-19(17(25)11-14)36-23(33)28(3)4/h5-11,18,20,27H,12-13H2,1-4H3,(H,31,32)/t18-,20-/m0/s1
InChIKeyFBSUWZSLRGUJDT-ICSRJNTNSA-N
XLogP3.19
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.08
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[(4-bromophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22901076
propan-2-yl (2S)-2-[(4-chlorophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate
CID 22901078
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-quinolin-8-ylsulfonylamino]propanoic acid
CID 22901113
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]amino]propanoate;(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]amino]propanoic acid
CID 87865126
(2S)-2-[(4-bromophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 69347588
[4-[(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 22901092
(2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 100557509
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 100557554
3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241710
[3-chloro-4-(dimethylcarbamoyloxy)phenyl]methyl-dimethylazanium chloride
CID 44659026
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)-3-[(2S)-4-methyl-1,3-thiazolidine-2-carbonyl]phenyl]-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 69257151
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide
CID 100653487

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]propanoic acid (CID 20789966) is (2S)-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]propanoic acid is CN(C)C(=O)Oc1ccc(C[C@@H](C(=O)O)N(C(=O)[C@H]2NC(C)(C)CS2)S(=O)(=O)c2ccc(F)cc2)cc1Cl.
What is the InChIKey of (2S)-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]propanoic acid?
The InChIKey is FBSUWZSLRGUJDT-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H27ClFN3O7S2/c1-24(2)13-37-20(27-24)21(30)29(38(34,35)16-8-6-15(26)7-9-16)18(22(31)32)12-14-5-10-19(17(25)11-14)36-23(33)28(3)4/h5-11,18,20,27H,12-13H2,1-4H3,(H,31,32)/t18-,20-/m0/s1.
What are the key properties of (2S)-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]propanoic acid?
(2S)-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]propanoic acid has a molecular weight of 588.08 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-(4-fluorophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 20789966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).