[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-chloro-4-ethoxy-5-methoxybenzoate

C20H28ClNO5 — CID 11911251

IUPAC[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)O[C@@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1OC
InChIInChI=1S/C20H28ClNO5/c1-5-26-18-15(21)10-14(11-17(18)25-4)20(24)27-13(3)19(23)22-16-9-7-6-8-12(16)2/h10-13,16H,5-9H2,1-4H3,(H,22,23)/t12-,13-,16+/m0/s1
InChIKeyUXNNBUIFRWNUEB-HEHGZKQESA-N
MW397.90 g/mol
LogP3.99
Rot. Bonds7

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

[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-chloro-4-ethoxy-5-methoxybenzoate (PubChem CID 11911251) has the molecular formula C20H28ClNO5 and a molecular weight of 397.90 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-chloro-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-chloro-4-ethoxy-5-methoxybenzoate
PubChem CID11911251
Molecular FormulaC20H28ClNO5
Molecular Weight397.90 g/mol
Exact Mass397.17
IUPAC Name[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)O[C@@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1OC
InChIInChI=1S/C20H28ClNO5/c1-5-26-18-15(21)10-14(11-17(18)25-4)20(24)27-13(3)19(23)22-16-9-7-6-8-12(16)2/h10-13,16H,5-9H2,1-4H3,(H,22,23)/t12-,13-,16+/m0/s1
InChIKeyUXNNBUIFRWNUEB-HEHGZKQESA-N
XLogP3.99
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

[(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-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 11932259
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 18081808
[(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
CID 51730287
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 11925391
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
CID 98929416
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 11925388
[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 11916939
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683950
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
CID 8876115
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654437
3-chloro-4,5-dimethoxy-N-[(1S,2S)-2-methylcyclohexyl]benzamide
CID 9403796

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The IUPAC name of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-chloro-4-ethoxy-5-methoxybenzoate (CID 11911251) is [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-chloro-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-chloro-4-ethoxy-5-methoxybenzoate is CCOc1c(Cl)cc(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] 3-chloro-4-ethoxy-5-methoxybenzoate?
The InChIKey is UXNNBUIFRWNUEB-HEHGZKQESA-N. The full InChI is InChI=1S/C20H28ClNO5/c1-5-26-18-15(21)10-14(11-17(18)25-4)20(24)27-13(3)19(23)22-16-9-7-6-8-12(16)2/h10-13,16H,5-9H2,1-4H3,(H,22,23)/t12-,13-,16+/m0/s1.
What are the key properties of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-chloro-4-ethoxy-5-methoxybenzoate?
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-chloro-4-ethoxy-5-methoxybenzoate has a molecular weight of 397.90 g/mol, XLogP of 3.99, 7 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] 3-chloro-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 11911251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).