(3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-(dimethylsulfamoylamino)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl 2-(dimethylsulfamoylamino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate

C34H43BN8O13S4 — CID 158149535

About (3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-(dimethylsulfamoylamino)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl 2-(dimethylsulfamoylamino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate

(3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-(dimethylsulfamoylamino)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl 2-(dimethylsulfamoylamino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 158149535) has the molecular formula C34H43BN8O13S4 and a molecular weight of 910.84 g/mol. Its IUPAC name is (3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-(dimethylsulfamoylamino)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl 2-(dimethylsulfamoylamino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: (3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-(dimethylsulfamoylamino)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl 2-(dimethylsulfamoylamino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
• PubChem CID: 158149535
• Molecular Formula: C34H43BN8O13S4
• Molecular Weight: 910.84 g/mol
• Exact Mass: 910.19
• IUPAC Name: (3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-(dimethylsulfamoylamino)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl 2-(dimethylsulfamoylamino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)C(NS(=O)(=O)N(C)C)c1csc(NC(=O)OCc2ccccc2)n1.CN(C)S(=O)(=O)NC(C(=O)C[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1csc(N)n1
• InChI: InChI=1S/C17H21BN4O7S2.C17H22N4O6S2/c1-22(2)31(27,28)21-14(12-8-30-17(19)20-12)13(23)7-10-6-9-4-3-5-11(16(24)25)15(9)29-18(10)26;1-4-26-15(22)14(20-29(24,25)21(2)3)13-11-28-16(18-13)19-17(23)27-10-12-8-6-5-7-9-12/h3-5,8,10,14,21,26H,6-7H2,1-2H3,(H2,19,20)(H,24,25);5-9,11,14,20H,4,10H2,1-3H3,(H,18,19,23)/t10-,14?;/m1./s1
• InChIKey: FUXVDHKIXKYWEF-WXGKZINCSA-N
• XLogP: 2.20
• TPSA: 299.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.84
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-(dimethylsulfamoylamino)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl 2-(dimethylsulfamoylamino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate?

The IUPAC name of (3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-(dimethylsulfamoylamino)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl 2-(dimethylsulfamoylamino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate (CID 158149535) is (3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-(dimethylsulfamoylamino)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl 2-(dimethylsulfamoylamino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for (3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-(dimethylsulfamoylamino)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl 2-(dimethylsulfamoylamino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate?

The canonical SMILES for (3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-(dimethylsulfamoylamino)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl 2-(dimethylsulfamoylamino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate is CCOC(=O)C(NS(=O)(=O)N(C)C)c1csc(NC(=O)OCc2ccccc2)n1.CN(C)S(=O)(=O)NC(C(=O)C[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1csc(N)n1.

What is the InChIKey of (3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-(dimethylsulfamoylamino)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl 2-(dimethylsulfamoylamino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate?

The InChIKey is FUXVDHKIXKYWEF-WXGKZINCSA-N. The full InChI is InChI=1S/C17H21BN4O7S2.C17H22N4O6S2/c1-22(2)31(27,28)21-14(12-8-30-17(19)20-12)13(23)7-10-6-9-4-3-5-11(16(24)25)15(9)29-18(10)26;1-4-26-15(22)14(20-29(24,25)21(2)3)13-11-28-16(18-13)19-17(23)27-10-12-8-6-5-7-9-12/h3-5,8,10,14,21,26H,6-7H2,1-2H3,(H2,19,20)(H,24,25);5-9,11,14,20H,4,10H2,1-3H3,(H,18,19,23)/t10-,14?;/m1./s1.

What are the key properties of (3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-(dimethylsulfamoylamino)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl 2-(dimethylsulfamoylamino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate?

(3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-(dimethylsulfamoylamino)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl 2-(dimethylsulfamoylamino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 910.84 g/mol, XLogP of 2.20, 17 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-(dimethylsulfamoylamino)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethyl 2-(dimethylsulfamoylamino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 158149535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).