[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate

C19H26N2O6 — CID 2531316

IUPAC[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)O[C@@H](C)C(=O)NC(N)=O)ccc1OCC(C)C
InChIInChI=1S/C19H26N2O6/c1-5-25-16-10-14(6-8-15(16)26-11-12(2)3)7-9-17(22)27-13(4)18(23)21-19(20)24/h6-10,12-13H,5,11H2,1-4H3,(H3,20,21,23,24)/b9-7+/t13-/m0/s1
InChIKeyXWMQNWCKLIZJQG-XOVSCCBYSA-N
MW378.43 g/mol
LogP2.26
Rot. Bonds9

About [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate (PubChem CID 2531316) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
PubChem CID2531316
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)O[C@@H](C)C(=O)NC(N)=O)ccc1OCC(C)C
InChIInChI=1S/C19H26N2O6/c1-5-25-16-10-14(6-8-15(16)26-11-12(2)3)7-9-17(22)27-13(4)18(23)21-19(20)24/h6-10,12-13H,5,11H2,1-4H3,(H3,20,21,23,24)/b9-7+/t13-/m0/s1
InChIKeyXWMQNWCKLIZJQG-XOVSCCBYSA-N
XLogP2.26
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.26
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

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753364
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 42970974
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 2535397
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7790969
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753371
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 6071334
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7790973
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 8984635
[(2S)-1-anilino-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 7790723
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253574
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654009
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654012

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate (CID 2531316) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate is CCOc1cc(/C=C/C(=O)O[C@@H](C)C(=O)NC(N)=O)ccc1OCC(C)C.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?
The InChIKey is XWMQNWCKLIZJQG-XOVSCCBYSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-5-25-16-10-14(6-8-15(16)26-11-12(2)3)7-9-17(22)27-13(4)18(23)21-19(20)24/h6-10,12-13H,5,11H2,1-4H3,(H3,20,21,23,24)/b9-7+/t13-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate has a molecular weight of 378.43 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 2531316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).