[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate

C19H26ClNO5 — CID 8576195

IUPAC[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
SMILESCCOc1c(Cl)cc(/C=C/C(=O)O[C@@H](C)C(=O)NCC(C)C)cc1OC
InChIInChI=1S/C19H26ClNO5/c1-6-25-18-15(20)9-14(10-16(18)24-5)7-8-17(22)26-13(4)19(23)21-11-12(2)3/h7-10,12-13H,6,11H2,1-5H3,(H,21,23)/b8-7+/t13-/m0/s1
InChIKeyWJTXDTGIOIUKLI-GWJCSSMESA-N
MW383.87 g/mol
LogP3.46
Rot. Bonds9

About [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate

[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate (PubChem CID 8576195) has the molecular formula C19H26ClNO5 and a molecular weight of 383.87 g/mol. Its IUPAC name is [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
PubChem CID8576195
Molecular FormulaC19H26ClNO5
Molecular Weight383.87 g/mol
Exact Mass383.15
IUPAC Name[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
SMILESCCOc1c(Cl)cc(/C=C/C(=O)O[C@@H](C)C(=O)NCC(C)C)cc1OC
InChIInChI=1S/C19H26ClNO5/c1-6-25-18-15(20)9-14(10-16(18)24-5)7-8-17(22)26-13(4)19(23)21-11-12(2)3/h7-10,12-13H,6,11H2,1-5H3,(H,21,23)/b8-7+/t13-/m0/s1
InChIKeyWJTXDTGIOIUKLI-GWJCSSMESA-N
XLogP3.46
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.87
LogP ≤ 53.46
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

[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683950
[(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
[(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-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 7847924
N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629549
[(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 7847927
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 8978560
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 55422546
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492729
[1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 46622994

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate (CID 8576195) is [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate is CCOc1c(Cl)cc(/C=C/C(=O)O[C@@H](C)C(=O)NCC(C)C)cc1OC.
What is the InChIKey of [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
The InChIKey is WJTXDTGIOIUKLI-GWJCSSMESA-N. The full InChI is InChI=1S/C19H26ClNO5/c1-6-25-18-15(20)9-14(10-16(18)24-5)7-8-17(22)26-13(4)19(23)21-11-12(2)3/h7-10,12-13H,6,11H2,1-5H3,(H,21,23)/b8-7+/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate has a molecular weight of 383.87 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8576195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).