tert-butyl N-[(2S,3S)-4-[cyclopentyloxy(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C28H38N2O8S — CID 87740288

About tert-butyl N-[(2S,3S)-4-[cyclopentyloxy(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3S)-4-[cyclopentyloxy(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 87740288) has the molecular formula C28H38N2O8S and a molecular weight of 562.69 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-4-[cyclopentyloxy(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S)-4-[cyclopentyloxy(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 87740288
• Molecular Formula: C28H38N2O8S
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.23
• IUPAC Name: tert-butyl N-[(2S,3S)-4-[cyclopentyloxy(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H38N2O8S/c1-28(2,3)37-27(32)29-23(17-20-9-5-4-6-10-20)24(31)19-30(38-21-11-7-8-12-21)39(33,34)22-13-14-25-26(18-22)36-16-15-35-25/h4-6,9-10,13-14,18,21,23-24,31H,7-8,11-12,15-17,19H2,1-3H3,(H,29,32)/t23-,24-/m0/s1
• InChIKey: GIZWDJYUVFKDIU-ZEQRLZLVSA-N
• XLogP: 3.82
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-4-[cyclopentyloxy(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S)-4-[cyclopentyloxy(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 87740288) is tert-butyl N-[(2S,3S)-4-[cyclopentyloxy(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S)-4-[cyclopentyloxy(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3S)-4-[cyclopentyloxy(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of tert-butyl N-[(2S,3S)-4-[cyclopentyloxy(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is GIZWDJYUVFKDIU-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H38N2O8S/c1-28(2,3)37-27(32)29-23(17-20-9-5-4-6-10-20)24(31)19-30(38-21-11-7-8-12-21)39(33,34)22-13-14-25-26(18-22)36-16-15-35-25/h4-6,9-10,13-14,18,21,23-24,31H,7-8,11-12,15-17,19H2,1-3H3,(H,29,32)/t23-,24-/m0/s1.

What are the key properties of tert-butyl N-[(2S,3S)-4-[cyclopentyloxy(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

tert-butyl N-[(2S,3S)-4-[cyclopentyloxy(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 562.69 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S)-4-[cyclopentyloxy(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 87740288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).