tert-butyl N-[4-amino-3-(but-3-enylamino)butan-2-yl]carbamate

C13H27N3O2 — CID 102730466

IUPACtert-butyl N-[4-amino-3-(but-3-enylamino)butan-2-yl]carbamate
SMILESC=CCCNC(CN)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O2/c1-6-7-8-15-11(9-14)10(2)16-12(17)18-13(3,4)5/h6,10-11,15H,1,7-9,14H2,2-5H3,(H,16,17)
InChIKeyCHDGTBOKIHEDRC-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.39
Rot. Bonds7

About tert-butyl N-[4-amino-3-(but-3-enylamino)butan-2-yl]carbamate

tert-butyl N-[4-amino-3-(but-3-enylamino)butan-2-yl]carbamate (PubChem CID 102730466) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is tert-butyl N-[4-amino-3-(but-3-enylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-(but-3-enylamino)butan-2-yl]carbamate
PubChem CID102730466
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Nametert-butyl N-[4-amino-3-(but-3-enylamino)butan-2-yl]carbamate
SMILESC=CCCNC(CN)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O2/c1-6-7-8-15-11(9-14)10(2)16-12(17)18-13(3,4)5/h6,10-11,15H,1,7-9,14H2,2-5H3,(H,16,17)
InChIKeyCHDGTBOKIHEDRC-UHFFFAOYSA-N
XLogP1.39
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-amino-3-(ethylamino)butan-2-yl]carbamate
CID 102729964
tert-butyl N-[(1R)-1-(but-3-enylamino)-3-methylbutyl]carbamate
CID 176679697
tert-butyl N-[4-amino-3-(4-hydroxybutan-2-ylamino)butan-2-yl]carbamate
CID 102730417
tert-butyl N-[2-[(2,2,2-trifluoroacetyl)amino]hept-6-en-3-yl]carbamate
CID 162537263
tert-butyl N-[(2S)-1-(but-3-enylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 121448498
2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid
CID 146629748
tert-butyl N-[4-amino-3-(5-hydroxypentan-2-ylamino)butan-2-yl]carbamate
CID 102730361
tert-butyl N-[(1S)-1,2-diaminoethyl]carbamate
CID 95800069
tert-butyl N-[(2S,3R)-3-hydroxypent-4-en-2-yl]carbamate
CID 14541317
but-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 58139552
tert-butyl (3S)-4-(but-3-enylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 140727811
tert-butyl 2,4-diamino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 122688090

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-(but-3-enylamino)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-(but-3-enylamino)butan-2-yl]carbamate (CID 102730466) is tert-butyl N-[4-amino-3-(but-3-enylamino)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-(but-3-enylamino)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-(but-3-enylamino)butan-2-yl]carbamate is C=CCCNC(CN)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-amino-3-(but-3-enylamino)butan-2-yl]carbamate?
The InChIKey is CHDGTBOKIHEDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-6-7-8-15-11(9-14)10(2)16-12(17)18-13(3,4)5/h6,10-11,15H,1,7-9,14H2,2-5H3,(H,16,17).
What are the key properties of tert-butyl N-[4-amino-3-(but-3-enylamino)butan-2-yl]carbamate?
tert-butyl N-[4-amino-3-(but-3-enylamino)butan-2-yl]carbamate has a molecular weight of 257.38 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-3-(but-3-enylamino)butan-2-yl]carbamate is sourced from PubChem (CID 102730466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).