tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C29H49N3O6 — CID 18037870

About tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18037870) has the molecular formula C29H49N3O6 and a molecular weight of 535.73 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18037870
• Molecular Formula: C29H49N3O6
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.36
• IUPAC Name: tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1ccc(O)c(C)c1
• InChI: InChI=1S/C29H49N3O6/c1-7-9-11-12-13-14-18-32(27(36)23(20-33)31-28(37)38-29(4,5)6)25(26(35)30-17-10-8-2)22-15-16-24(34)21(3)19-22/h15-16,19,23,25,33-34H,7-14,17-18,20H2,1-6H3,(H,30,35)(H,31,37)
• InChIKey: MRSJOUYABNFWFY-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18037870) is tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1ccc(O)c(C)c1.

What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is MRSJOUYABNFWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O6/c1-7-9-11-12-13-14-18-32(27(36)23(20-33)31-28(37)38-29(4,5)6)25(26(35)30-17-10-8-2)22-15-16-24(34)21(3)19-22/h15-16,19,23,25,33-34H,7-14,17-18,20H2,1-6H3,(H,30,35)(H,31,37).

What are the key properties of tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 535.73 g/mol, XLogP of 4.73, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18037870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).