tert-butyl N-[4-[(5-amino-5-oxopentyl)amino]-5-methoxypentyl]carbamate

C16H33N3O4 — CID 106234166

IUPACtert-butyl N-[4-[(5-amino-5-oxopentyl)amino]-5-methoxypentyl]carbamate
SMILESCOCC(CCCNC(=O)OC(C)(C)C)NCCCCC(N)=O
InChIInChI=1S/C16H33N3O4/c1-16(2,3)23-15(21)19-11-7-8-13(12-22-4)18-10-6-5-9-14(17)20/h13,18H,5-12H2,1-4H3,(H2,17,20)(H,19,21)
InChIKeyAWOSQSPZHOFPBP-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.55
Rot. Bonds12

About tert-butyl N-[4-[(5-amino-5-oxopentyl)amino]-5-methoxypentyl]carbamate

tert-butyl N-[4-[(5-amino-5-oxopentyl)amino]-5-methoxypentyl]carbamate (PubChem CID 106234166) has the molecular formula C16H33N3O4 and a molecular weight of 331.46 g/mol. Its IUPAC name is tert-butyl N-[4-[(5-amino-5-oxopentyl)amino]-5-methoxypentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(5-amino-5-oxopentyl)amino]-5-methoxypentyl]carbamate
PubChem CID106234166
Molecular FormulaC16H33N3O4
Molecular Weight331.46 g/mol
Exact Mass331.25
IUPAC Nametert-butyl N-[4-[(5-amino-5-oxopentyl)amino]-5-methoxypentyl]carbamate
SMILESCOCC(CCCNC(=O)OC(C)(C)C)NCCCCC(N)=O
InChIInChI=1S/C16H33N3O4/c1-16(2,3)23-15(21)19-11-7-8-13(12-22-4)18-10-6-5-9-14(17)20/h13,18H,5-12H2,1-4H3,(H2,17,20)(H,19,21)
InChIKeyAWOSQSPZHOFPBP-UHFFFAOYSA-N
XLogP1.55
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-methoxy-4-(pent-4-ynylamino)pentyl]carbamate
CID 106220539
tert-butyl N-[5-methoxy-4-[[(E)-pent-3-enyl]amino]pentyl]carbamate
CID 103390947
tert-butyl N-[2-[(5-amino-1-methoxypentan-2-yl)amino]ethyl]carbamate
CID 107241392
tert-butyl N-[5-methoxy-4-(2-methylpropylamino)pentyl]carbamate
CID 103386975
tert-butyl N-[4-[(2-hydroxy-2-methylpropyl)amino]-5-methoxypentyl]carbamate
CID 103390147
tert-butyl N-[4-(2-butoxyethylamino)-5-methoxypentyl]carbamate
CID 103389448
tert-butyl N-[4-(2-cyanoethylamino)-5-methoxypentyl]carbamate
CID 103387651
tert-butyl N-[4-(2,3-dimethylbutylamino)-5-methoxypentyl]carbamate
CID 103390094
tert-butyl N-[4-[2-[ethyl(methyl)amino]ethylamino]-5-methoxypentyl]carbamate
CID 103389814
tert-butyl N-[5-methoxy-4-(propan-2-ylamino)pentyl]carbamate
CID 103386966
tert-butyl N-[5-methoxy-4-(2,2,3,3-tetrafluoropropylamino)pentyl]carbamate
CID 106289739
tert-butyl N-[5-methoxy-4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]pentyl]carbamate
CID 103387888

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(5-amino-5-oxopentyl)amino]-5-methoxypentyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(5-amino-5-oxopentyl)amino]-5-methoxypentyl]carbamate (CID 106234166) is tert-butyl N-[4-[(5-amino-5-oxopentyl)amino]-5-methoxypentyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(5-amino-5-oxopentyl)amino]-5-methoxypentyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(5-amino-5-oxopentyl)amino]-5-methoxypentyl]carbamate is COCC(CCCNC(=O)OC(C)(C)C)NCCCCC(N)=O.
What is the InChIKey of tert-butyl N-[4-[(5-amino-5-oxopentyl)amino]-5-methoxypentyl]carbamate?
The InChIKey is AWOSQSPZHOFPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O4/c1-16(2,3)23-15(21)19-11-7-8-13(12-22-4)18-10-6-5-9-14(17)20/h13,18H,5-12H2,1-4H3,(H2,17,20)(H,19,21).
What are the key properties of tert-butyl N-[4-[(5-amino-5-oxopentyl)amino]-5-methoxypentyl]carbamate?
tert-butyl N-[4-[(5-amino-5-oxopentyl)amino]-5-methoxypentyl]carbamate has a molecular weight of 331.46 g/mol, XLogP of 1.55, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(5-amino-5-oxopentyl)amino]-5-methoxypentyl]carbamate is sourced from PubChem (CID 106234166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).