tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate

C22H40N4O6 — CID 139071952

IUPACtert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate
SMILESC=CCNC(=O)[C@H](C)NC(=O)OC(C)(C)C.C=CCNC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/2C11H20N2O3/c2*1-6-7-12-9(14)8(2)13-10(15)16-11(3,4)5/h2*6,8H,1,7H2,2-5H3,(H,12,14)(H,13,15)/t2*8-/m00/s1
InChIKeyZCKRLTBLDQGVLX-GRHHLOCNSA-N
MW456.58 g/mol
LogP2.40
Rot. Bonds8

About tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate (PubChem CID 139071952) has the molecular formula C22H40N4O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate
PubChem CID139071952
Molecular FormulaC22H40N4O6
Molecular Weight456.58 g/mol
Exact Mass456.29
IUPAC Nametert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate
SMILESC=CCNC(=O)[C@H](C)NC(=O)OC(C)(C)C.C=CCNC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/2C11H20N2O3/c2*1-6-7-12-9(14)8(2)13-10(15)16-11(3,4)5/h2*6,8H,1,7H2,2-5H3,(H,12,14)(H,13,15)/t2*8-/m00/s1
InChIKeyZCKRLTBLDQGVLX-GRHHLOCNSA-N
XLogP2.40
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Boc-D-N(allyl)Ala-Ala-OMe
CID 5471032
tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate
CID 88908729
tert-butyl N-[(2S)-1-[2-[bis[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 139255376
Pyrrol1-[3-(2-tert-butoxycarbonylamino-propionylamino)-propylcarbamoyl]-ethylmorpho-carbamic acid, tert-butyl ester
CID 6420508
tert-butyl N-{[(prop-2-en-1-yl)carbamoyl]methyl}carbamate
CID 11715473
tert-butyl N-[1-oxo-1-(propan-2-ylamino)pent-4-en-2-yl]carbamate
CID 23548904
tert-butyl N-[(2S)-1-oxo-1-[6-(prop-2-enoylamino)hexylamino]propan-2-yl]carbamate
CID 53633842
(1,1-dimethylethyl) (S)-[1-methyl-2-[(2-methyl-2-propenyl)amino]-2-oxoethyl]carbamate
CID 53642955
Boc-Ala-Ala-Ala-NH2
CID 53847471
Boc-N(allyl)Ala-D-Ala-OMe
CID 54234443
tert-butyl N-[1-(2-methylprop-2-enylamino)-1-oxopropan-2-yl]carbamate
CID 57088208
tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamate
CID 57624318

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate (CID 139071952) is tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate is C=CCNC(=O)[C@H](C)NC(=O)OC(C)(C)C.C=CCNC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate?
The InChIKey is ZCKRLTBLDQGVLX-GRHHLOCNSA-N. The full InChI is InChI=1S/2C11H20N2O3/c2*1-6-7-12-9(14)8(2)13-10(15)16-11(3,4)5/h2*6,8H,1,7H2,2-5H3,(H,12,14)(H,13,15)/t2*8-/m00/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate has a molecular weight of 456.58 g/mol, XLogP of 2.40, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate is sourced from PubChem (CID 139071952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).