methyl 3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enylcarbamoylamino)propanoate

C12H22N2O4 — CID 4204342

IUPACmethyl 3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enylcarbamoylamino)propanoate
SMILESC=CCNC(=O)NC(COC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H22N2O4/c1-6-7-13-11(16)14-9(10(15)17-5)8-18-12(2,3)4/h6,9H,1,7-8H2,2-5H3,(H2,13,14,16)
InChIKeyCGZOUYMNASDNOV-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.83
Rot. Bonds6

About methyl 3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enylcarbamoylamino)propanoate

methyl 3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enylcarbamoylamino)propanoate (PubChem CID 4204342) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enylcarbamoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enylcarbamoylamino)propanoate
PubChem CID4204342
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Namemethyl 3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enylcarbamoylamino)propanoate
SMILESC=CCNC(=O)NC(COC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H22N2O4/c1-6-7-13-11(16)14-9(10(15)17-5)8-18-12(2,3)4/h6,9H,1,7-8H2,2-5H3,(H2,13,14,16)
InChIKeyCGZOUYMNASDNOV-UHFFFAOYSA-N
XLogP0.83
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(ethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 4204339
methyl 3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate
CID 4255047
(2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 63307007
methyl 2-[(2,6-dimethylphenyl)carbamoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3701206
ethyl 2-(prop-2-enylcarbamoylamino)hex-5-enoate
CID 10857595
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate
CID 162342994
methyl 2-[(3-fluorophenyl)carbamoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3679334
(2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 112737581
methyl 2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3773328
methyl (2R)-3-but-3-enoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124706060
methyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 139757368
methyl (2S)-2-(methylcarbamoylamino)hex-5-enoate
CID 134251298

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enylcarbamoylamino)propanoate?
The IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enylcarbamoylamino)propanoate (CID 4204342) is methyl 3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enylcarbamoylamino)propanoate.
What is the SMILES notation for methyl 3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enylcarbamoylamino)propanoate?
The canonical SMILES for methyl 3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enylcarbamoylamino)propanoate is C=CCNC(=O)NC(COC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enylcarbamoylamino)propanoate?
The InChIKey is CGZOUYMNASDNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-6-7-13-11(16)14-9(10(15)17-5)8-18-12(2,3)4/h6,9H,1,7-8H2,2-5H3,(H2,13,14,16).
What are the key properties of methyl 3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enylcarbamoylamino)propanoate?
methyl 3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enylcarbamoylamino)propanoate has a molecular weight of 258.32 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enylcarbamoylamino)propanoate is sourced from PubChem (CID 4204342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).