[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl] N-tert-butyl-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate

C27H30ClNO4S — CID 90791053

About [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl] N-tert-butyl-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate

[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl] N-tert-butyl-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate (PubChem CID 90791053) has the molecular formula C27H30ClNO4S and a molecular weight of 500.06 g/mol. Its IUPAC name is [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl] N-tert-butyl-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl] N-tert-butyl-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
• PubChem CID: 90791053
• Molecular Formula: C27H30ClNO4S
• Molecular Weight: 500.06 g/mol
• Exact Mass: 499.16
• IUPAC Name: [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl] N-tert-butyl-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
• SMILES: CC(C)(C)N(CCc1ccc(Sc2ccc(O)cc2)cc1)C(=O)OC[C@H](O)c1cccc(Cl)c1
• InChI: InChI=1S/C27H30ClNO4S/c1-27(2,3)29(26(32)33-18-25(31)20-5-4-6-21(28)17-20)16-15-19-7-11-23(12-8-19)34-24-13-9-22(30)10-14-24/h4-14,17,25,30-31H,15-16,18H2,1-3H3/t25-/m0/s1
• InChIKey: NDOAAQBLSYZBKD-VWLOTQADSA-N
• XLogP: 6.71
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.06
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl] N-tert-butyl-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate?

The IUPAC name of [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl] N-tert-butyl-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate (CID 90791053) is [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl] N-tert-butyl-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate.

What is the SMILES notation for [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl] N-tert-butyl-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate?

The canonical SMILES for [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl] N-tert-butyl-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate is CC(C)(C)N(CCc1ccc(Sc2ccc(O)cc2)cc1)C(=O)OC[C@H](O)c1cccc(Cl)c1.

What is the InChIKey of [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl] N-tert-butyl-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate?

The InChIKey is NDOAAQBLSYZBKD-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30ClNO4S/c1-27(2,3)29(26(32)33-18-25(31)20-5-4-6-21(28)17-20)16-15-19-7-11-23(12-8-19)34-24-13-9-22(30)10-14-24/h4-14,17,25,30-31H,15-16,18H2,1-3H3/t25-/m0/s1.

What are the key properties of [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl] N-tert-butyl-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate?

[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl] N-tert-butyl-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate has a molecular weight of 500.06 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl] N-tert-butyl-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate is sourced from PubChem (CID 90791053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).