tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C25H32ClN3O6S — CID 18056777

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18056777) has the molecular formula C25H32ClN3O6S and a molecular weight of 538.07 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18056777
• Molecular Formula: C25H32ClN3O6S
• Molecular Weight: 538.07 g/mol
• Exact Mass: 537.17
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: Cc1cccc(Cl)c1NC(=O)C(c1cccc(O)c1)N(CCO)C(=O)C(CS)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H32ClN3O6S/c1-15-7-5-10-18(26)20(15)28-22(32)21(16-8-6-9-17(31)13-16)29(11-12-30)23(33)19(14-36)27-24(34)35-25(2,3)4/h5-10,13,19,21,30-31,36H,11-12,14H2,1-4H3,(H,27,34)(H,28,32)
• InChIKey: UETYOMBSUUCXSR-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 128.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.07
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18056777) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is Cc1cccc(Cl)c1NC(=O)C(c1cccc(O)c1)N(CCO)C(=O)C(CS)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is UETYOMBSUUCXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O6S/c1-15-7-5-10-18(26)20(15)28-22(32)21(16-8-6-9-17(31)13-16)29(11-12-30)23(33)19(14-36)27-24(34)35-25(2,3)4/h5-10,13,19,21,30-31,36H,11-12,14H2,1-4H3,(H,27,34)(H,28,32).

What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 538.07 g/mol, XLogP of 3.68, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18056777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).