[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate

C22H30ClNO5 — CID 11913254

IUPAC[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-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)N[C@@H]2CCCC[C@@H]2C)cc1OC
InChIInChI=1S/C22H30ClNO5/c1-5-28-21-17(23)12-16(13-19(21)27-4)10-11-20(25)29-15(3)22(26)24-18-9-7-6-8-14(18)2/h10-15,18H,5-9H2,1-4H3,(H,24,26)/b11-10+/t14-,15-,18+/m0/s1
InChIKeyLIAQMEYMOCPECM-MGYLKGGKSA-N
MW423.94 g/mol
LogP4.39
Rot. Bonds8

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

[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate (PubChem CID 11913254) has the molecular formula C22H30ClNO5 and a molecular weight of 423.94 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
PubChem CID11913254
Molecular FormulaC22H30ClNO5
Molecular Weight423.94 g/mol
Exact Mass423.18
IUPAC Name[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-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)N[C@@H]2CCCC[C@@H]2C)cc1OC
InChIInChI=1S/C22H30ClNO5/c1-5-28-21-17(23)12-16(13-19(21)27-4)10-11-20(25)29-15(3)22(26)24-18-9-7-6-8-14(18)2/h10-15,18H,5-9H2,1-4H3,(H,24,26)/b11-10+/t14-,15-,18+/m0/s1
InChIKeyLIAQMEYMOCPECM-MGYLKGGKSA-N
XLogP4.39
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683950
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605272
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 11911251
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 8576195
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726631
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate
CID 9487305
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868015
[(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
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603896
[(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-phenylprop-2-enoate
CID 99005028

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate (CID 11913254) is [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-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)N[C@@H]2CCCC[C@@H]2C)cc1OC.
What is the InChIKey of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
The InChIKey is LIAQMEYMOCPECM-MGYLKGGKSA-N. The full InChI is InChI=1S/C22H30ClNO5/c1-5-28-21-17(23)12-16(13-19(21)27-4)10-11-20(25)29-15(3)22(26)24-18-9-7-6-8-14(18)2/h10-15,18H,5-9H2,1-4H3,(H,24,26)/b11-10+/t14-,15-,18+/m0/s1.
What are the key properties of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate has a molecular weight of 423.94 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 11913254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).