tert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C23H36N2O5 — CID 18322837

IUPACtert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)CC(CCCNC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C23H36N2O5/c1-22(2,3)29-19(26)15-18(13-10-14-24-21(28)30-23(4,5)6)20(27)25-16-17-11-8-7-9-12-17/h7-9,11-12,18H,10,13-16H2,1-6H3,(H,24,28)(H,25,27)
InChIKeyHXHTZQHLBJRICM-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.96
Rot. Bonds9

About tert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

tert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 18322837) has the molecular formula C23H36N2O5 and a molecular weight of 420.55 g/mol. Its IUPAC name is tert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Nametert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID18322837
Molecular FormulaC23H36N2O5
Molecular Weight420.55 g/mol
Exact Mass420.26
IUPAC Nametert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)CC(CCCNC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C23H36N2O5/c1-22(2,3)29-19(26)15-18(13-10-14-24-21(28)30-23(4,5)6)20(27)25-16-17-11-8-7-9-12-17/h7-9,11-12,18H,10,13-16H2,1-6H3,(H,24,28)(H,25,27)
InChIKeyHXHTZQHLBJRICM-UHFFFAOYSA-N
XLogP3.96
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 101104055
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate
CID 18348128
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]pentan-2-yl]carbamate
CID 163992812
tert-butyl 4-amino-5-(benzylamino)-5-oxopentanoate
CID 67334815
tert-butyl N-[3-[(N-benzyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110954938
[2-(benzylamino)-2-oxo-1-phenylethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 122606960
tert-butyl (E,4S)-4-(benzylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 51348114
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
tert-butyl N-[(2R)-1-(benzylamino)-3-[[(2R)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 100964004
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of tert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 18322837) is tert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for tert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for tert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(C)OC(=O)CC(CCCNC(=O)OC(C)(C)C)C(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is HXHTZQHLBJRICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O5/c1-22(2,3)29-19(26)15-18(13-10-14-24-21(28)30-23(4,5)6)20(27)25-16-17-11-8-7-9-12-17/h7-9,11-12,18H,10,13-16H2,1-6H3,(H,24,28)(H,25,27).
What are the key properties of tert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
tert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 420.55 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 18322837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).