tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate

C24H39N3O5 — CID 18011305

About tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18011305) has the molecular formula C24H39N3O5 and a molecular weight of 449.59 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18011305
• Molecular Formula: C24H39N3O5
• Molecular Weight: 449.59 g/mol
• Exact Mass: 449.29
• IUPAC Name: tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCCNC(=O)C(c1cccc(C)c1C)N(CCO)C(=O)C(C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H39N3O5/c1-8-9-13-25-21(29)20(19-12-10-11-16(2)17(19)3)27(14-15-28)22(30)18(4)26-23(31)32-24(5,6)7/h10-12,18,20,28H,8-9,13-15H2,1-7H3,(H,25,29)(H,26,31)
• InChIKey: RHRGKQNRAVLXCR-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.59
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate (CID 18011305) is tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate is CCCCNC(=O)C(c1cccc(C)c1C)N(CCO)C(=O)C(C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is RHRGKQNRAVLXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O5/c1-8-9-13-25-21(29)20(19-12-10-11-16(2)17(19)3)27(14-15-28)22(30)18(4)26-23(31)32-24(5,6)7/h10-12,18,20,28H,8-9,13-15H2,1-7H3,(H,25,29)(H,26,31).

What are the key properties of tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 449.59 g/mol, XLogP of 2.99, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18011305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).