(2S)-2-[(4-bromophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

C24H28BrN3O7S2 — CID 22901076

IUPAC(2S)-2-[(4-bromophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]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(Br)cc2)cc1
InChIInChI=1S/C24H28BrN3O7S2/c1-24(2)14-36-20(26-24)21(29)28(37(33,34)18-11-7-16(25)8-12-18)19(22(30)31)13-15-5-9-17(10-6-15)35-23(32)27(3)4/h5-12,19-20,26H,13-14H2,1-4H3,(H,30,31)/t19-,20-/m0/s1
InChIKeyZQCXGZVOBSCLRR-PMACEKPBSA-N
MW614.54 g/mol
LogP3.16
Rot. Bonds8

About (2S)-2-[(4-bromophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

(2S)-2-[(4-bromophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 22901076) has the molecular formula C24H28BrN3O7S2 and a molecular weight of 614.54 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
PubChem CID22901076
Molecular FormulaC24H28BrN3O7S2
Molecular Weight614.54 g/mol
Exact Mass613.06
IUPAC Name(2S)-2-[(4-bromophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]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(Br)cc2)cc1
InChIInChI=1S/C24H28BrN3O7S2/c1-24(2)14-36-20(26-24)21(29)28(37(33,34)18-11-7-16(25)8-12-18)19(22(30)31)13-15-5-9-17(10-6-15)35-23(32)27(3)4/h5-12,19-20,26H,13-14H2,1-4H3,(H,30,31)/t19-,20-/m0/s1
InChIKeyZQCXGZVOBSCLRR-PMACEKPBSA-N
XLogP3.16
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.54
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(4-bromophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 22901076) is (2S)-2-[(4-bromophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(4-bromophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]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(Br)cc2)cc1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The InChIKey is ZQCXGZVOBSCLRR-PMACEKPBSA-N. The full InChI is InChI=1S/C24H28BrN3O7S2/c1-24(2)14-36-20(26-24)21(29)28(37(33,34)18-11-7-16(25)8-12-18)19(22(30)31)13-15-5-9-17(10-6-15)35-23(32)27(3)4/h5-12,19-20,26H,13-14H2,1-4H3,(H,30,31)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
(2S)-2-[(4-bromophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 614.54 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 22901076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).