2-methylpropyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate

C13H22N2O3 — CID 87453390

IUPAC2-methylpropyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate
SMILESC=CCNC(=O)[C@H](CC=C)NC(=O)OCC(C)C
InChIInChI=1S/C13H22N2O3/c1-5-7-11(12(16)14-8-6-2)15-13(17)18-9-10(3)4/h5-6,10-11H,1-2,7-9H2,3-4H3,(H,14,16)(H,15,17)/t11-/m0/s1
InChIKeyBMENWHIYJNKULV-NSHDSACASA-N
MW254.33 g/mol
LogP1.62
Rot. Bonds8

About 2-methylpropyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate

2-methylpropyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate (PubChem CID 87453390) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate
PubChem CID87453390
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-methylpropyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate
SMILESC=CCNC(=O)[C@H](CC=C)NC(=O)OCC(C)C
InChIInChI=1S/C13H22N2O3/c1-5-7-11(12(16)14-8-6-2)15-13(17)18-9-10(3)4/h5-6,10-11H,1-2,7-9H2,3-4H3,(H,14,16)(H,15,17)/t11-/m0/s1
InChIKeyBMENWHIYJNKULV-NSHDSACASA-N
XLogP1.62
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate
CID 141320398
tert-butyl N-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)pent-4-en-2-yl]carbamate
CID 138550310
prop-2-enyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 171612901
tert-butyl N-[(2R,3S)-1-(butylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate
CID 134920554
tert-butyl N-[1-(methoxyamino)-1-oxopent-4-en-2-yl]carbamate
CID 10105876
methyl N-[1-(dimethylamino)-1-oxopent-4-en-2-yl]carbamate
CID 10442770
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 10447526
tert-butyl N-[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]carbamate
CID 11063793
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamate
CID 12080796
methyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 15703156
tert-Butyl 1-{[methoxy(methyl)amino]carbonyl}-3-butenylcarbamate
CID 19364639
tert-butyl N-[1-(methylamino)-1-oxopent-4-en-2-yl]carbamate
CID 23548897

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate (CID 87453390) is 2-methylpropyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate is C=CCNC(=O)[C@H](CC=C)NC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate?
The InChIKey is BMENWHIYJNKULV-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N2O3/c1-5-7-11(12(16)14-8-6-2)15-13(17)18-9-10(3)4/h5-6,10-11H,1-2,7-9H2,3-4H3,(H,14,16)(H,15,17)/t11-/m0/s1.
What are the key properties of 2-methylpropyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate?
2-methylpropyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate has a molecular weight of 254.33 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate is sourced from PubChem (CID 87453390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).