tert-butyl N-[6-(2-methylprop-2-enoylamino)hexanoylamino]carbamate

C15H27N3O4 — CID 87662767

IUPACtert-butyl N-[6-(2-methylprop-2-enoylamino)hexanoylamino]carbamate
SMILESC=C(C)C(=O)NCCCCCC(=O)NNC(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O4/c1-11(2)13(20)16-10-8-6-7-9-12(19)17-18-14(21)22-15(3,4)5/h1,6-10H2,2-5H3,(H,16,20)(H,17,19)(H,18,21)
InChIKeyVQUKXMUZQNYKRE-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.79
Rot. Bonds7

About tert-butyl N-[6-(2-methylprop-2-enoylamino)hexanoylamino]carbamate

tert-butyl N-[6-(2-methylprop-2-enoylamino)hexanoylamino]carbamate (PubChem CID 87662767) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl N-[6-(2-methylprop-2-enoylamino)hexanoylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(2-methylprop-2-enoylamino)hexanoylamino]carbamate
PubChem CID87662767
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Nametert-butyl N-[6-(2-methylprop-2-enoylamino)hexanoylamino]carbamate
SMILESC=C(C)C(=O)NCCCCCC(=O)NNC(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O4/c1-11(2)13(20)16-10-8-6-7-9-12(19)17-18-14(21)22-15(3,4)5/h1,6-10H2,2-5H3,(H,16,20)(H,17,19)(H,18,21)
InChIKeyVQUKXMUZQNYKRE-UHFFFAOYSA-N
XLogP1.79
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetate
CID 141288067
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 87085942
tert-butyl N-[6-[[(5Z)-5-methylhepta-1,5-dien-2-yl]amino]-6-oxohexyl]carbamate
CID 89384273
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
7-(2-methylprop-2-enoylamino)-N-propan-2-ylheptanamide
CID 88906929
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
tert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate
CID 91124608
3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
CID 171702836
tert-butyl N-[6-[8-(6-aminohexanoylamino)octylamino]-6-oxohexyl]carbamate
CID 10576339
tert-butyl N-[[14-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-14-oxotetradeca-6,8-diynoyl]amino]carbamate
CID 146453732
tert-butyl N-[5-(6-aminohexanoylamino)pentyl]carbamate
CID 18941878

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(2-methylprop-2-enoylamino)hexanoylamino]carbamate?
The IUPAC name of tert-butyl N-[6-(2-methylprop-2-enoylamino)hexanoylamino]carbamate (CID 87662767) is tert-butyl N-[6-(2-methylprop-2-enoylamino)hexanoylamino]carbamate.
What is the SMILES notation for tert-butyl N-[6-(2-methylprop-2-enoylamino)hexanoylamino]carbamate?
The canonical SMILES for tert-butyl N-[6-(2-methylprop-2-enoylamino)hexanoylamino]carbamate is C=C(C)C(=O)NCCCCCC(=O)NNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-(2-methylprop-2-enoylamino)hexanoylamino]carbamate?
The InChIKey is VQUKXMUZQNYKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O4/c1-11(2)13(20)16-10-8-6-7-9-12(19)17-18-14(21)22-15(3,4)5/h1,6-10H2,2-5H3,(H,16,20)(H,17,19)(H,18,21).
What are the key properties of tert-butyl N-[6-(2-methylprop-2-enoylamino)hexanoylamino]carbamate?
tert-butyl N-[6-(2-methylprop-2-enoylamino)hexanoylamino]carbamate has a molecular weight of 313.40 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(2-methylprop-2-enoylamino)hexanoylamino]carbamate is sourced from PubChem (CID 87662767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).