[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

C20H26ClNO5 — CID 8564719

IUPAC[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)N[C@@H](C)C2CC2)cc(Cl)c1OC(C)C
InChIInChI=1S/C20H26ClNO5/c1-12(2)27-20-16(21)9-14(10-17(20)25-4)5-8-19(24)26-11-18(23)22-13(3)15-6-7-15/h5,8-10,12-13,15H,6-7,11H2,1-4H3,(H,22,23)/b8-5+/t13-/m0/s1
InChIKeyGFMGTLBABROOGE-LJLILKBBSA-N
MW395.88 g/mol
LogP3.61
Rot. Bonds9

About [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (PubChem CID 8564719) has the molecular formula C20H26ClNO5 and a molecular weight of 395.88 g/mol. Its IUPAC name is [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
PubChem CID8564719
Molecular FormulaC20H26ClNO5
Molecular Weight395.88 g/mol
Exact Mass395.15
IUPAC Name[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)N[C@@H](C)C2CC2)cc(Cl)c1OC(C)C
InChIInChI=1S/C20H26ClNO5/c1-12(2)27-20-16(21)9-14(10-17(20)25-4)5-8-19(24)26-11-18(23)22-13(3)15-6-7-15/h5,8-10,12-13,15H,6-7,11H2,1-4H3,(H,22,23)/b8-5+/t13-/m0/s1
InChIKeyGFMGTLBABROOGE-LJLILKBBSA-N
XLogP3.61
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.88
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804773
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804778
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804850
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018660
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804775
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492729
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 9287623
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 55468705
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 9289111
[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 55309883
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-3-ylprop-2-enamide
CID 24680923
[(1R)-2-oxocyclohexyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804818

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (CID 8564719) is [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)N[C@@H](C)C2CC2)cc(Cl)c1OC(C)C.
What is the InChIKey of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The InChIKey is GFMGTLBABROOGE-LJLILKBBSA-N. The full InChI is InChI=1S/C20H26ClNO5/c1-12(2)27-20-16(21)9-14(10-17(20)25-4)5-8-19(24)26-11-18(23)22-13(3)15-6-7-15/h5,8-10,12-13,15H,6-7,11H2,1-4H3,(H,22,23)/b8-5+/t13-/m0/s1.
What are the key properties of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate has a molecular weight of 395.88 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 8564719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).