N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;3-amino-N-propan-2-yloxybenzenesulfonamide;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate

C45H64N6O11S2 — CID 91193224

About N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;3-amino-N-propan-2-yloxybenzenesulfonamide;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate

N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;3-amino-N-propan-2-yloxybenzenesulfonamide;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate (PubChem CID 91193224) has the molecular formula C45H64N6O11S2 and a molecular weight of 929.17 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;3-amino-N-propan-2-yloxybenzenesulfonamide;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;3-amino-N-propan-2-yloxybenzenesulfonamide;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
• PubChem CID: 91193224
• Molecular Formula: C45H64N6O11S2
• Molecular Weight: 929.17 g/mol
• Exact Mass: 928.41
• IUPAC Name: N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;3-amino-N-propan-2-yloxybenzenesulfonamide;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
• SMILES: CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC(C)C)S(=O)(=O)c1cccc(N)c1.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H]1CO1.CC(C)ONS(=O)(=O)c1cccc(N)c1
• InChI: InChI=1S/C21H29N3O5S.C15H21NO3.C9H14N2O3S/c1-15(2)29-24(30(27,28)19-11-7-10-18(22)13-19)14-21(26)20(23-16(3)25)12-17-8-5-4-6-9-17;1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11;1-7(2)14-11-15(12,13)9-5-3-4-8(10)6-9/h4-11,13,15,20-21,26H,12,14,22H2,1-3H3,(H,23,25);4-8,12-13H,9-10H2,1-3H3,(H,16,17);3-7,11H,10H2,1-2H3/t20-,21+;12-,13+;/m00./s1
• InChIKey: PBQGWAMLUSSSSC-OCCPYMGKSA-N
• XLogP: 5.12
• TPSA: 254.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	929.17
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;3-amino-N-propan-2-yloxybenzenesulfonamide;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate?

The IUPAC name of N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;3-amino-N-propan-2-yloxybenzenesulfonamide;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate (CID 91193224) is N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;3-amino-N-propan-2-yloxybenzenesulfonamide;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate.

What is the SMILES notation for N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;3-amino-N-propan-2-yloxybenzenesulfonamide;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate?

The canonical SMILES for N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;3-amino-N-propan-2-yloxybenzenesulfonamide;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate is CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC(C)C)S(=O)(=O)c1cccc(N)c1.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H]1CO1.CC(C)ONS(=O)(=O)c1cccc(N)c1.

What is the InChIKey of N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;3-amino-N-propan-2-yloxybenzenesulfonamide;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate?

The InChIKey is PBQGWAMLUSSSSC-OCCPYMGKSA-N. The full InChI is InChI=1S/C21H29N3O5S.C15H21NO3.C9H14N2O3S/c1-15(2)29-24(30(27,28)19-11-7-10-18(22)13-19)14-21(26)20(23-16(3)25)12-17-8-5-4-6-9-17;1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11;1-7(2)14-11-15(12,13)9-5-3-4-8(10)6-9/h4-11,13,15,20-21,26H,12,14,22H2,1-3H3,(H,23,25);4-8,12-13H,9-10H2,1-3H3,(H,16,17);3-7,11H,10H2,1-2H3/t20-,21+;12-,13+;/m00./s1.

What are the key properties of N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;3-amino-N-propan-2-yloxybenzenesulfonamide;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate?

N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;3-amino-N-propan-2-yloxybenzenesulfonamide;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate has a molecular weight of 929.17 g/mol, XLogP of 5.12, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;3-amino-N-propan-2-yloxybenzenesulfonamide;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 91193224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).