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

C27H37N3O6 — CID 18035340

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

tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18035340) has the molecular formula C27H37N3O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18035340
• Molecular Formula: C27H37N3O6
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.27
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: Cc1ccccc1NC(=O)C(c1ccccc1O)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C27H37N3O6/c1-17-12-8-10-14-19(17)28-23(33)22(18-13-9-11-15-21(18)32)30(26(2,3)4)24(34)20(16-31)29-25(35)36-27(5,6)7/h8-15,20,22,31-32H,16H2,1-7H3,(H,28,33)(H,29,35)
• InChIKey: XMCFUXMMQJHGMI-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	3.89
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-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18035340) is tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is Cc1ccccc1NC(=O)C(c1ccccc1O)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)(C)C.

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

The InChIKey is XMCFUXMMQJHGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O6/c1-17-12-8-10-14-19(17)28-23(33)22(18-13-9-11-15-21(18)32)30(26(2,3)4)24(34)20(16-31)29-25(35)36-27(5,6)7/h8-15,20,22,31-32H,16H2,1-7H3,(H,28,33)(H,29,35).

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

tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 499.61 g/mol, XLogP of 3.89, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18035340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).