tert-butyl N-[1-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamate

C20H37N5O6 — CID 118677214

IUPACtert-butyl N-[1-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamate
SMILESC=C(C)C(=O)NCCCNC(CNC(=O)OC(C)(C)C)(NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C20H37N5O6/c1-13(2)14(26)22-10-9-11-24-20(15(21)27,25-17(29)31-19(6,7)8)12-23-16(28)30-18(3,4)5/h24H,1,9-12H2,2-8H3,(H2,21,27)(H,22,26)(H,23,28)(H,25,29)
InChIKeyCRZXUPLRTYZJMJ-UHFFFAOYSA-N
MW443.55 g/mol
LogP0.89
Rot. Bonds10

About tert-butyl N-[1-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 118677214) has the molecular formula C20H37N5O6 and a molecular weight of 443.55 g/mol. Its IUPAC name is tert-butyl N-[1-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamate
PubChem CID118677214
Molecular FormulaC20H37N5O6
Molecular Weight443.55 g/mol
Exact Mass443.27
IUPAC Nametert-butyl N-[1-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamate
SMILESC=C(C)C(=O)NCCCNC(CNC(=O)OC(C)(C)C)(NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C20H37N5O6/c1-13(2)14(26)22-10-9-11-24-20(15(21)27,25-17(29)31-19(6,7)8)12-23-16(28)30-18(3,4)5/h24H,1,9-12H2,2-8H3,(H2,21,27)(H,22,26)(H,23,28)(H,25,29)
InChIKeyCRZXUPLRTYZJMJ-UHFFFAOYSA-N
XLogP0.89
TPSA160.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 50.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetate
CID 141288067
[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethyl] N-tert-butylcarbamate
CID 90205910
tert-butyl N-[6-(2-methylprop-2-enoylamino)hexanoylamino]carbamate
CID 87662767
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
2-methyl-N-[3-[3-[3-(3-methylbuta-1,3-dien-2-ylamino)propylamino]buta-1,3-dien-2-ylamino]propyl]prop-2-enamide
CID 166886440
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 87085942
tert-butyl N-[3-[3-(tert-butylamino)propylamino]propyl]carbamate
CID 139566779
tert-butyl N-[3-(iodomethoxycarbonylamino)propyl]carbamate
CID 18629483
tert-butyl N-[3-[(2-aminoacetyl)amino]propyl]carbamate
CID 23591745
tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate
CID 158488177
N-(3-aminopropyl)-2-methylprop-2-enamide
CID 158225145
tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate
CID 45092056

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamate (CID 118677214) is tert-butyl N-[1-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamate is C=C(C)C(=O)NCCCNC(CNC(=O)OC(C)(C)C)(NC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl N-[1-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is CRZXUPLRTYZJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O6/c1-13(2)14(26)22-10-9-11-24-20(15(21)27,25-17(29)31-19(6,7)8)12-23-16(28)30-18(3,4)5/h24H,1,9-12H2,2-8H3,(H2,21,27)(H,22,26)(H,23,28)(H,25,29).
What are the key properties of tert-butyl N-[1-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 443.55 g/mol, XLogP of 0.89, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 118677214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).