tert-butyl N-[3-[3-[[(E)-3-cyclopropylbut-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate

C18H31N3O4 — CID 108921729

IUPACtert-butyl N-[3-[3-[[(E)-3-cyclopropylbut-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate
SMILESC/C(=C\C(=O)NCCCNC(=O)CCNC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C18H31N3O4/c1-13(14-6-7-14)12-16(23)20-10-5-9-19-15(22)8-11-21-17(24)25-18(2,3)4/h12,14H,5-11H2,1-4H3,(H,19,22)(H,20,23)(H,21,24)/b13-12+
InChIKeyQOQWWABDYLAEPB-OUKQBFOZSA-N
MW353.46 g/mol
LogP1.88
Rot. Bonds9

About tert-butyl N-[3-[3-[[(E)-3-cyclopropylbut-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-[[(E)-3-cyclopropylbut-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate (PubChem CID 108921729) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[(E)-3-cyclopropylbut-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[[(E)-3-cyclopropylbut-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate
PubChem CID108921729
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Nametert-butyl N-[3-[3-[[(E)-3-cyclopropylbut-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate
SMILESC/C(=C\C(=O)NCCCNC(=O)CCNC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C18H31N3O4/c1-13(14-6-7-14)12-16(23)20-10-5-9-19-15(22)8-11-21-17(24)25-18(2,3)4/h12,14H,5-11H2,1-4H3,(H,19,22)(H,20,23)(H,21,24)/b13-12+
InChIKeyQOQWWABDYLAEPB-OUKQBFOZSA-N
XLogP1.88
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 51.88
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'}

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Related Compounds

tert-butyl N-[3-[3-[[(E)-3-methylpent-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate
CID 108921726
tert-butyl N-[3-[3-(cyclohexanecarbonylamino)propylamino]-3-oxopropyl]carbamate
CID 108921552
tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate
CID 10875262
tert-butyl N-[2-[4-[[[(E)-3-cyclopropylbut-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916698
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid
CID 171702826
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-[3-(3-sulfanylpropanoylamino)propyl]carbamate
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3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
CID 171702836
tert-butyl N-[3-(cyclopropylamino)-3-oxopropyl]carbamate
CID 24688554
tert-butyl N-[6-[[5-oxo-5-(prop-2-ynylamino)pentanoyl]amino]hexyl]carbamate
CID 131750260
tert-butyl N-[4-(ethylamino)-4-oxobutyl]carbamate
CID 11138962
tert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate
CID 15830736

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[[(E)-3-cyclopropylbut-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[[(E)-3-cyclopropylbut-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate (CID 108921729) is tert-butyl N-[3-[3-[[(E)-3-cyclopropylbut-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[[(E)-3-cyclopropylbut-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[[(E)-3-cyclopropylbut-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate is C/C(=C\C(=O)NCCCNC(=O)CCNC(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-[3-[3-[[(E)-3-cyclopropylbut-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate?
The InChIKey is QOQWWABDYLAEPB-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H31N3O4/c1-13(14-6-7-14)12-16(23)20-10-5-9-19-15(22)8-11-21-17(24)25-18(2,3)4/h12,14H,5-11H2,1-4H3,(H,19,22)(H,20,23)(H,21,24)/b13-12+.
What are the key properties of tert-butyl N-[3-[3-[[(E)-3-cyclopropylbut-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[3-[[(E)-3-cyclopropylbut-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate has a molecular weight of 353.46 g/mol, XLogP of 1.88, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[[(E)-3-cyclopropylbut-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108921729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).