tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]pentan-2-yl]carbamate

C29H36N2O8 — CID 170453963

About tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]pentan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]pentan-2-yl]carbamate (PubChem CID 170453963) has the molecular formula C29H36N2O8 and a molecular weight of 540.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]pentan-2-yl]carbamate
• PubChem CID: 170453963
• Molecular Formula: C29H36N2O8
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.25
• IUPAC Name: tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]pentan-2-yl]carbamate
• SMILES: CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1
• InChI: InChI=1S/C29H36N2O8/c1-9-16(2)24(31-28(34)39-29(3,4)5)27(33)30-18-12-10-11-17(13-18)20-14-19(32)23-21(38-20)15-22(35-6)25(36-7)26(23)37-8/h10-16,24H,9H2,1-8H3,(H,30,33)(H,31,34)/t16?,24-/m0/s1
• InChIKey: YLEMAIVYIZOUCW-ODOSRFNGSA-N
• XLogP: 5.36
• TPSA: 125.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]pentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]pentan-2-yl]carbamate (CID 170453963) is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]pentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]pentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]pentan-2-yl]carbamate is CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1.

What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]pentan-2-yl]carbamate?

The InChIKey is YLEMAIVYIZOUCW-ODOSRFNGSA-N. The full InChI is InChI=1S/C29H36N2O8/c1-9-16(2)24(31-28(34)39-29(3,4)5)27(33)30-18-12-10-11-17(13-18)20-14-19(32)23-21(38-20)15-22(35-6)25(36-7)26(23)37-8/h10-16,24H,9H2,1-8H3,(H,30,33)(H,31,34)/t16?,24-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]pentan-2-yl]carbamate?

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]pentan-2-yl]carbamate has a molecular weight of 540.61 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]pentan-2-yl]carbamate is sourced from PubChem (CID 170453963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).