methyl (2S,3S)-2-[[2-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-methylpentanoate

C19H25NO6 — CID 9287534

IUPACmethyl (2S,3S)-2-[[2-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)C(NC(=O)COC(=O)/C=C/c1cccc(OC)c1)C(=O)OC
InChIInChI=1S/C19H25NO6/c1-5-13(2)18(19(23)25-4)20-16(21)12-26-17(22)10-9-14-7-6-8-15(11-14)24-3/h6-11,13,18H,5,12H2,1-4H3,(H,20,21)/b10-9+/t13-,18?/m0/s1
InChIKeyVGLPYZHFNKKAKU-DIFUHUHPSA-N
MW363.41 g/mol
LogP1.96
Rot. Bonds9

About methyl (2S,3S)-2-[[2-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-methylpentanoate

methyl (2S,3S)-2-[[2-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-methylpentanoate (PubChem CID 9287534) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[2-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[2-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-methylpentanoate
PubChem CID9287534
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Namemethyl (2S,3S)-2-[[2-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)C(NC(=O)COC(=O)/C=C/c1cccc(OC)c1)C(=O)OC
InChIInChI=1S/C19H25NO6/c1-5-13(2)18(19(23)25-4)20-16(21)12-26-17(22)10-9-14-7-6-8-15(11-14)24-3/h6-11,13,18H,5,12H2,1-4H3,(H,20,21)/b10-9+/t13-,18?/m0/s1
InChIKeyVGLPYZHFNKKAKU-DIFUHUHPSA-N
XLogP1.96
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S,3S)-2-[[2-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

methyl (2S,3R)-3-methyl-2-[[2-[(E)-3-(3-methylphenyl)prop-2-enoyl]oxyacetyl]amino]pentanoate
CID 8568678
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 9287623
methyl (2S,3S)-2-[[2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-methylpentanoate
CID 9289081
[2-(3-methylanilino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823238
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543449
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604891
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543477
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882683
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823245
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823217
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 9287655

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[2-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[2-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-methylpentanoate (CID 9287534) is methyl (2S,3S)-2-[[2-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[2-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[2-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-methylpentanoate is CC[C@H](C)C(NC(=O)COC(=O)/C=C/c1cccc(OC)c1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[[2-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-methylpentanoate?
The InChIKey is VGLPYZHFNKKAKU-DIFUHUHPSA-N. The full InChI is InChI=1S/C19H25NO6/c1-5-13(2)18(19(23)25-4)20-16(21)12-26-17(22)10-9-14-7-6-8-15(11-14)24-3/h6-11,13,18H,5,12H2,1-4H3,(H,20,21)/b10-9+/t13-,18?/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[2-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[2-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-methylpentanoate has a molecular weight of 363.41 g/mol, XLogP of 1.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[2-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 9287534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).