tert-butyl N-butylcarbamate;2-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid

C24H46N4O9 — CID 177369397

About tert-butyl N-butylcarbamate;2-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid

tert-butyl N-butylcarbamate;2-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid (PubChem CID 177369397) has the molecular formula C24H46N4O9 and a molecular weight of 534.65 g/mol. Its IUPAC name is tert-butyl N-butylcarbamate;2-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: tert-butyl N-butylcarbamate;2-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid
• PubChem CID: 177369397
• Molecular Formula: C24H46N4O9
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.33
• IUPAC Name: tert-butyl N-butylcarbamate;2-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid
• SMILES: CC(C)(C)OC(=O)NCCCCC(NC(=O)CO)C(=O)NCC(=O)O.CCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H27N3O7.C9H19NO2/c1-15(2,3)25-14(24)16-7-5-4-6-10(18-11(20)9-19)13(23)17-8-12(21)22;1-5-6-7-10-8(11)12-9(2,3)4/h10,19H,4-9H2,1-3H3,(H,16,24)(H,17,23)(H,18,20)(H,21,22);5-7H2,1-4H3,(H,10,11)
• InChIKey: UEVVXKRPJWUQDO-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 192.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-butylcarbamate;2-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid?

The IUPAC name of tert-butyl N-butylcarbamate;2-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid (CID 177369397) is tert-butyl N-butylcarbamate;2-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid.

What is the SMILES notation for tert-butyl N-butylcarbamate;2-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid?

The canonical SMILES for tert-butyl N-butylcarbamate;2-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid is CC(C)(C)OC(=O)NCCCCC(NC(=O)CO)C(=O)NCC(=O)O.CCCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-butylcarbamate;2-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid?

The InChIKey is UEVVXKRPJWUQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O7.C9H19NO2/c1-15(2,3)25-14(24)16-7-5-4-6-10(18-11(20)9-19)13(23)17-8-12(21)22;1-5-6-7-10-8(11)12-9(2,3)4/h10,19H,4-9H2,1-3H3,(H,16,24)(H,17,23)(H,18,20)(H,21,22);5-7H2,1-4H3,(H,10,11).

What are the key properties of tert-butyl N-butylcarbamate;2-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid?

tert-butyl N-butylcarbamate;2-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid has a molecular weight of 534.65 g/mol, XLogP of 1.67, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-butylcarbamate;2-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid is sourced from PubChem (CID 177369397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).