1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;tert-butyl N-(4-amino-4-sulfanylidenebutyl)carbamate

C22H35N3O5S — CID 87099146

IUPAC1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;tert-butyl N-(4-amino-4-sulfanylidenebutyl)carbamate
SMILESC#CCOCC(N)(COCC#C)COCC#C.CC(C)(C)OC(=O)NCCCC(N)=S
InChIInChI=1S/C13H17NO3.C9H18N2O2S/c1-4-7-15-10-13(14,11-16-8-5-2)12-17-9-6-3;1-9(2,3)13-8(12)11-6-4-5-7(10)14/h1-3H,7-12,14H2;4-6H2,1-3H3,(H2,10,14)(H,11,12)
InChIKeyLNRBPCVVONJHJR-UHFFFAOYSA-N
MW453.61 g/mol
LogP1.21
Rot. Bonds13

About 1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;tert-butyl N-(4-amino-4-sulfanylidenebutyl)carbamate

1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;tert-butyl N-(4-amino-4-sulfanylidenebutyl)carbamate (PubChem CID 87099146) has the molecular formula C22H35N3O5S and a molecular weight of 453.61 g/mol. Its IUPAC name is 1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;tert-butyl N-(4-amino-4-sulfanylidenebutyl)carbamate.

Molecular Properties

Compound Name1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;tert-butyl N-(4-amino-4-sulfanylidenebutyl)carbamate
PubChem CID87099146
Molecular FormulaC22H35N3O5S
Molecular Weight453.61 g/mol
Exact Mass453.23
IUPAC Name1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;tert-butyl N-(4-amino-4-sulfanylidenebutyl)carbamate
SMILESC#CCOCC(N)(COCC#C)COCC#C.CC(C)(C)OC(=O)NCCCC(N)=S
InChIInChI=1S/C13H17NO3.C9H18N2O2S/c1-4-7-15-10-13(14,11-16-8-5-2)12-17-9-6-3;1-9(2,3)13-8(12)11-6-4-5-7(10)14/h1-3H,7-12,14H2;4-6H2,1-3H3,(H2,10,14)(H,11,12)
InChIKeyLNRBPCVVONJHJR-UHFFFAOYSA-N
XLogP1.21
TPSA118.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[3-[2-amino-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]propyl]carbamate
CID 126498529
1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;2-bromoacetamide
CID 87099156
tert-butyl N-[3-[4-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]carbamate
CID 176953652
tert-butyl N-[2-[2-[bis[2-(2-prop-2-ynoxyethoxy)ethyl]amino]ethoxy]ethyl]carbamate
CID 126480429
tert-butyl N-[3-(pent-4-ynylamino)propyl]carbamate
CID 107095077
tert-butyl N-[6-[[5-oxo-5-(prop-2-ynylamino)pentanoyl]amino]hexyl]carbamate
CID 131750260
tert-butyl N-[4-[amino(carbamothioyl)amino]butyl]carbamate
CID 129112999
tert-butyl N-(2-carbamoyloxyethyl)carbamate
CID 83215599
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentanoate
CID 83488191
tert-butyl N-[3-(2-aminoethoxy)propyl]carbamate
CID 87187149
tert-butyl N-[4-(ethylamino)-4-oxobutyl]carbamate
CID 11138962
prop-2-ynyl 2-methyl-3-[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxymethyl]propanoate
CID 168742222

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;tert-butyl N-(4-amino-4-sulfanylidenebutyl)carbamate?
The IUPAC name of 1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;tert-butyl N-(4-amino-4-sulfanylidenebutyl)carbamate (CID 87099146) is 1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;tert-butyl N-(4-amino-4-sulfanylidenebutyl)carbamate.
What is the SMILES notation for 1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;tert-butyl N-(4-amino-4-sulfanylidenebutyl)carbamate?
The canonical SMILES for 1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;tert-butyl N-(4-amino-4-sulfanylidenebutyl)carbamate is C#CCOCC(N)(COCC#C)COCC#C.CC(C)(C)OC(=O)NCCCC(N)=S.
What is the InChIKey of 1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;tert-butyl N-(4-amino-4-sulfanylidenebutyl)carbamate?
The InChIKey is LNRBPCVVONJHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3.C9H18N2O2S/c1-4-7-15-10-13(14,11-16-8-5-2)12-17-9-6-3;1-9(2,3)13-8(12)11-6-4-5-7(10)14/h1-3H,7-12,14H2;4-6H2,1-3H3,(H2,10,14)(H,11,12).
What are the key properties of 1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;tert-butyl N-(4-amino-4-sulfanylidenebutyl)carbamate?
1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;tert-butyl N-(4-amino-4-sulfanylidenebutyl)carbamate has a molecular weight of 453.61 g/mol, XLogP of 1.21, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;tert-butyl N-(4-amino-4-sulfanylidenebutyl)carbamate is sourced from PubChem (CID 87099146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).