methyl (2S)-2-(methylcarbamoylamino)hex-5-enoate

C9H16N2O3 — CID 134251298

IUPACmethyl (2S)-2-(methylcarbamoylamino)hex-5-enoate
SMILESC=CCC[C@H](NC(=O)NC)C(=O)OC
InChIInChI=1S/C9H16N2O3/c1-4-5-6-7(8(12)14-3)11-9(13)10-2/h4,7H,1,5-6H2,2-3H3,(H2,10,11,13)/t7-/m0/s1
InChIKeyQFQDLMANIJKLPE-ZETCQYMHSA-N
MW200.24 g/mol
LogP0.42
Rot. Bonds5

About methyl (2S)-2-(methylcarbamoylamino)hex-5-enoate

methyl (2S)-2-(methylcarbamoylamino)hex-5-enoate (PubChem CID 134251298) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is methyl (2S)-2-(methylcarbamoylamino)hex-5-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-(methylcarbamoylamino)hex-5-enoate
PubChem CID134251298
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Namemethyl (2S)-2-(methylcarbamoylamino)hex-5-enoate
SMILESC=CCC[C@H](NC(=O)NC)C(=O)OC
InChIInChI=1S/C9H16N2O3/c1-4-5-6-7(8(12)14-3)11-9(13)10-2/h4,7H,1,5-6H2,2-3H3,(H2,10,11,13)/t7-/m0/s1
InChIKeyQFQDLMANIJKLPE-ZETCQYMHSA-N
XLogP0.42
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.42
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

methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]hex-5-enoate
CID 90161899
ethyl 2-(prop-2-enylcarbamoylamino)hex-5-enoate
CID 10857595
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
methyl 2-but-3-enyl-3-oxohept-6-enoate
CID 11424355
methyl (2R)-2-methylnon-8-enoate
CID 58289580
methyl 2-sulfamoylhex-5-enoate
CID 130367736
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-8-enoate
CID 21353677
CID 102329939
CID 102329939
methyl (2S)-4-methyl-2-(2-pent-4-enylhept-6-enoylamino)pentanoate
CID 101146041
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
methyl 2-cyanohept-6-enoate
CID 15363749

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(methylcarbamoylamino)hex-5-enoate?
The IUPAC name of methyl (2S)-2-(methylcarbamoylamino)hex-5-enoate (CID 134251298) is methyl (2S)-2-(methylcarbamoylamino)hex-5-enoate.
What is the SMILES notation for methyl (2S)-2-(methylcarbamoylamino)hex-5-enoate?
The canonical SMILES for methyl (2S)-2-(methylcarbamoylamino)hex-5-enoate is C=CCC[C@H](NC(=O)NC)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(methylcarbamoylamino)hex-5-enoate?
The InChIKey is QFQDLMANIJKLPE-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-4-5-6-7(8(12)14-3)11-9(13)10-2/h4,7H,1,5-6H2,2-3H3,(H2,10,11,13)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-(methylcarbamoylamino)hex-5-enoate?
methyl (2S)-2-(methylcarbamoylamino)hex-5-enoate has a molecular weight of 200.24 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(methylcarbamoylamino)hex-5-enoate is sourced from PubChem (CID 134251298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).