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

C48H66N10O14S4 — CID 87865126

About 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

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 (PubChem CID 87865126) has the molecular formula C48H66N10O14S4 and a molecular weight of 1135.38 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 87865126
• Molecular Formula: C48H66N10O14S4
• Molecular Weight: 1135.38 g/mol
• Exact Mass: 1134.36
• IUPAC Name: 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
• SMILES: Cc1[nH]ncc1S(=O)(=O)N(C(=O)[C@H]1NC(C)(C)CS1)[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)O.Cc1[nH]ncc1S(=O)(=O)N(C(=O)[C@H]1NC(C)(C)CS1)[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H37N5O7S2.C22H29N5O7S2/c1-16-20(14-27-29-16)40(35,36)31(22(32)21-28-26(5,6)15-39-21)19(23(33)38-25(2,3)4)13-17-9-11-18(12-10-17)37-24(34)30(7)8;1-13-17(11-23-25-13)36(32,33)27(19(28)18-24-22(2,3)12-35-18)16(20(29)30)10-14-6-8-15(9-7-14)34-21(31)26(4)5/h9-12,14,19,21,28H,13,15H2,1-8H3,(H,27,29);6-9,11,16,18,24H,10,12H2,1-5H3,(H,23,25)(H,29,30)/t19-,21-;16-,18-/m00/s1
• InChIKey: JZERYDLTPIEHBL-WKDLGLKESA-N
• XLogP: 4.12
• TPSA: 313.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.38
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1[nH]ncc1S(=O)(=O)N(C(=O)[C@H]1NC(C)(C)CS1)[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)O.Cc1[nH]ncc1S(=O)(=O)N(C(=O)[C@H]1NC(C)(C)CS1)[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of 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?

The InChIKey is JZERYDLTPIEHBL-WKDLGLKESA-N. The full InChI is InChI=1S/C26H37N5O7S2.C22H29N5O7S2/c1-16-20(14-27-29-16)40(35,36)31(22(32)21-28-26(5,6)15-39-21)19(23(33)38-25(2,3)4)13-17-9-11-18(12-10-17)37-24(34)30(7)8;1-13-17(11-23-25-13)36(32,33)27(19(28)18-24-22(2,3)12-35-18)16(20(29)30)10-14-6-8-15(9-7-14)34-21(31)26(4)5/h9-12,14,19,21,28H,13,15H2,1-8H3,(H,27,29);6-9,11,16,18,24H,10,12H2,1-5H3,(H,23,25)(H,29,30)/t19-,21-;16-,18-/m00/s1.

What are the key properties of 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?

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 has a molecular weight of 1135.38 g/mol, XLogP of 4.12, 16 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 87865126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).