[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate

C19H25ClN2O6 — CID 7847924

IUPAC[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)/C=C/c1cc(Cl)c(OCC(C)C)c(OC)c1
InChIInChI=1S/C19H25ClN2O6/c1-11(2)10-27-17-14(20)8-13(9-15(17)26-5)6-7-16(23)28-12(3)18(24)22-19(25)21-4/h6-9,11-12H,10H2,1-5H3,(H2,21,22,24,25)/b7-6+/t12-/m0/s1
InChIKeyIGSXCHUMADYNJX-SYTKJHMZSA-N
MW412.87 g/mol
LogP2.78
Rot. Bonds8

About [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate (PubChem CID 7847924) has the molecular formula C19H25ClN2O6 and a molecular weight of 412.87 g/mol. Its IUPAC name is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
PubChem CID7847924
Molecular FormulaC19H25ClN2O6
Molecular Weight412.87 g/mol
Exact Mass412.14
IUPAC Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)/C=C/c1cc(Cl)c(OCC(C)C)c(OC)c1
InChIInChI=1S/C19H25ClN2O6/c1-11(2)10-27-17-14(20)8-13(9-15(17)26-5)6-7-16(23)28-12(3)18(24)22-19(25)21-4/h6-9,11-12H,10H2,1-5H3,(H2,21,22,24,25)/b7-6+/t12-/m0/s1
InChIKeyIGSXCHUMADYNJX-SYTKJHMZSA-N
XLogP2.78
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 7847927
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 8576195
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate
CID 9487305
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 8942077
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683950
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 8978560
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 3893921
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753364
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8971996
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 11913254
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757642
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 42975967

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?
The IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate (CID 7847924) is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?
The canonical SMILES for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate is CNC(=O)NC(=O)[C@H](C)OC(=O)/C=C/c1cc(Cl)c(OCC(C)C)c(OC)c1.
What is the InChIKey of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?
The InChIKey is IGSXCHUMADYNJX-SYTKJHMZSA-N. The full InChI is InChI=1S/C19H25ClN2O6/c1-11(2)10-27-17-14(20)8-13(9-15(17)26-5)6-7-16(23)28-12(3)18(24)22-19(25)21-4/h6-9,11-12H,10H2,1-5H3,(H2,21,22,24,25)/b7-6+/t12-/m0/s1.
What are the key properties of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate has a molecular weight of 412.87 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 7847924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).