tert-butyl N-[1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C28H33N3O6S — CID 18056776

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

tert-butyl N-[1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18056776) has the molecular formula C28H33N3O6S and a molecular weight of 539.65 g/mol. Its IUPAC name is tert-butyl N-[1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18056776
• Molecular Formula: C28H33N3O6S
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.21
• IUPAC Name: tert-butyl N-[1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(CS)C(=O)N(CCO)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(O)c1
• InChI: InChI=1S/C28H33N3O6S/c1-28(2,3)37-27(36)30-23(17-38)26(35)31(13-14-32)24(20-9-6-10-22(33)16-20)25(34)29-21-12-11-18-7-4-5-8-19(18)15-21/h4-12,15-16,23-24,32-33,38H,13-14,17H2,1-3H3,(H,29,34)(H,30,36)
• InChIKey: ZMELJOJRMATVFZ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 128.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	3.87
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-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18056776) is tert-butyl N-[1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CS)C(=O)N(CCO)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(O)c1.

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

The InChIKey is ZMELJOJRMATVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O6S/c1-28(2,3)37-27(36)30-23(17-38)26(35)31(13-14-32)24(20-9-6-10-22(33)16-20)25(34)29-21-12-11-18-7-4-5-8-19(18)15-21/h4-12,15-16,23-24,32-33,38H,13-14,17H2,1-3H3,(H,29,34)(H,30,36).

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

tert-butyl N-[1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 539.65 g/mol, XLogP of 3.87, 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-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18056776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).