tert-butyl N-(2-aminoacetyl)-N-[4-[5-[[(5-chloro-2-sulfanylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]carbamate

C24H27ClN4O6S — CID 90838314

About tert-butyl N-(2-aminoacetyl)-N-[4-[5-[[(5-chloro-2-sulfanylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]carbamate

tert-butyl N-(2-aminoacetyl)-N-[4-[5-[[(5-chloro-2-sulfanylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]carbamate (PubChem CID 90838314) has the molecular formula C24H27ClN4O6S and a molecular weight of 535.02 g/mol. Its IUPAC name is tert-butyl N-(2-aminoacetyl)-N-[4-[5-[[(5-chloro-2-sulfanylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(2-aminoacetyl)-N-[4-[5-[[(5-chloro-2-sulfanylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]carbamate
• PubChem CID: 90838314
• Molecular Formula: C24H27ClN4O6S
• Molecular Weight: 535.02 g/mol
• Exact Mass: 534.13
• IUPAC Name: tert-butyl N-(2-aminoacetyl)-N-[4-[5-[[(5-chloro-2-sulfanylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)CN)c1ccc(N2CC(CNC(=O)c3cc(Cl)ccc3S)OC2=O)cc1
• InChI: InChI=1S/C24H27ClN4O6S/c1-24(2,3)35-23(33)29(20(30)11-26)16-7-5-15(6-8-16)28-13-17(34-22(28)32)12-27-21(31)18-10-14(25)4-9-19(18)36/h4-10,17,36H,11-13,26H2,1-3H3,(H,27,31)
• InChIKey: ACYLSUPDDHNGBJ-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 131.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.02
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoacetyl)-N-[4-[5-[[(5-chloro-2-sulfanylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]carbamate?

The IUPAC name of tert-butyl N-(2-aminoacetyl)-N-[4-[5-[[(5-chloro-2-sulfanylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]carbamate (CID 90838314) is tert-butyl N-(2-aminoacetyl)-N-[4-[5-[[(5-chloro-2-sulfanylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-(2-aminoacetyl)-N-[4-[5-[[(5-chloro-2-sulfanylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-(2-aminoacetyl)-N-[4-[5-[[(5-chloro-2-sulfanylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]carbamate is CC(C)(C)OC(=O)N(C(=O)CN)c1ccc(N2CC(CNC(=O)c3cc(Cl)ccc3S)OC2=O)cc1.

What is the InChIKey of tert-butyl N-(2-aminoacetyl)-N-[4-[5-[[(5-chloro-2-sulfanylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]carbamate?

The InChIKey is ACYLSUPDDHNGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O6S/c1-24(2,3)35-23(33)29(20(30)11-26)16-7-5-15(6-8-16)28-13-17(34-22(28)32)12-27-21(31)18-10-14(25)4-9-19(18)36/h4-10,17,36H,11-13,26H2,1-3H3,(H,27,31).

What are the key properties of tert-butyl N-(2-aminoacetyl)-N-[4-[5-[[(5-chloro-2-sulfanylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]carbamate?

tert-butyl N-(2-aminoacetyl)-N-[4-[5-[[(5-chloro-2-sulfanylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]carbamate has a molecular weight of 535.02 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2-aminoacetyl)-N-[4-[5-[[(5-chloro-2-sulfanylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]carbamate is sourced from PubChem (CID 90838314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).