tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate

C25H49N3O6 — CID 155196466

IUPACtert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate
SMILESCC(C)C(CCNC(=O)OC(C)(C)C)(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C25H49N3O6/c1-18(2)25(12-15-26-19(29)32-22(3,4)5,13-16-27-20(30)33-23(6,7)8)14-17-28-21(31)34-24(9,10)11/h18H,12-17H2,1-11H3,(H,26,29)(H,27,30)(H,28,31)
InChIKeySHLOVESCYKZWAO-UHFFFAOYSA-N
MW487.68 g/mol
LogP5.37
Rot. Bonds10

About tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate

tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate (PubChem CID 155196466) has the molecular formula C25H49N3O6 and a molecular weight of 487.68 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate
PubChem CID155196466
Molecular FormulaC25H49N3O6
Molecular Weight487.68 g/mol
Exact Mass487.36
IUPAC Nametert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate
SMILESCC(C)C(CCNC(=O)OC(C)(C)C)(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C25H49N3O6/c1-18(2)25(12-15-26-19(29)32-22(3,4)5,13-16-27-20(30)33-23(6,7)8)14-17-28-21(31)34-24(9,10)11/h18H,12-17H2,1-11H3,(H,26,29)(H,27,30)(H,28,31)
InChIKeySHLOVESCYKZWAO-UHFFFAOYSA-N
XLogP5.37
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.68
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-ethylcarbamate;hydroxylamine
CID 21286916
tert-butyl N-[2-[[(2R)-2-hydroxypropanoyl]amino]ethyl]carbamate
CID 134128297
tert-butyl N-[(2R)-2-aminopropyl]carbamate
CID 45072491
tert-butyl N-[2-(propan-2-ylamino)ethyl]carbamate
CID 16743802
tert-butyl N-[(2S)-2-(ethylamino)propyl]carbamate
CID 59438683
tert-butyl N-(2-bromoethyl)carbamate;methane
CID 158621054
tert-butyl N-(5-hydroxy-3,3-dimethylpentyl)carbamate
CID 86028262
tert-butyl N-[(2R)-2-aminopropyl]carbamate;hydrochloride
CID 53484846
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22996657
tert-butyl N-[(2R)-3-hydroxy-2,3-dimethylbutyl]carbamate
CID 87400882
tert-butyl N-[(3R)-3-(2-methylpropylamino)butyl]carbamate
CID 90685255
tert-butyl N-[3-(2-methylpropylamino)propyl]carbamate
CID 59722489

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate (CID 155196466) is tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate is CC(C)C(CCNC(=O)OC(C)(C)C)(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate?
The InChIKey is SHLOVESCYKZWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49N3O6/c1-18(2)25(12-15-26-19(29)32-22(3,4)5,13-16-27-20(30)33-23(6,7)8)14-17-28-21(31)34-24(9,10)11/h18H,12-17H2,1-11H3,(H,26,29)(H,27,30)(H,28,31).
What are the key properties of tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate?
tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate has a molecular weight of 487.68 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate is sourced from PubChem (CID 155196466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).