tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C27H36ClN3O6 — CID 18035912

About tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18035912) has the molecular formula C27H36ClN3O6 and a molecular weight of 534.05 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18035912
• Molecular Formula: C27H36ClN3O6
• Molecular Weight: 534.05 g/mol
• Exact Mass: 533.23
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CCC(C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1O
• InChI: InChI=1S/C27H36ClN3O6/c1-7-17(3)31(25(35)20(15-32)29-26(36)37-27(4,5)6)23(18-12-8-9-14-21(18)33)24(34)30-22-16(2)11-10-13-19(22)28/h8-14,17,20,23,32-33H,7,15H2,1-6H3,(H,29,36)(H,30,34)
• InChIKey: NAULEDBXRSYFED-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.05
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18035912) is tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCC(C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1O.

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

The InChIKey is NAULEDBXRSYFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O6/c1-7-17(3)31(25(35)20(15-32)29-26(36)37-27(4,5)6)23(18-12-8-9-14-21(18)33)24(34)30-22-16(2)11-10-13-19(22)28/h8-14,17,20,23,32-33H,7,15H2,1-6H3,(H,29,36)(H,30,34).

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

tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 534.05 g/mol, XLogP of 4.55, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18035912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).