[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate

C21H31NO5 — CID 11916939

IUPAC[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)O[C@@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1OC
InChIInChI=1S/C21H31NO5/c1-6-26-18-11-10-16(12-19(18)25-5)21(24)27-15(4)20(23)22-17-9-7-8-13(2)14(17)3/h10-15,17H,6-9H2,1-5H3,(H,22,23)/t13-,14-,15-,17-/m0/s1
InChIKeySZMCCRJEIRQEGC-JKQORVJESA-N
MW377.48 g/mol
LogP3.58
Rot. Bonds7

About [(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate

[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate (PubChem CID 11916939) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is [(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
PubChem CID11916939
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)O[C@@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1OC
InChIInChI=1S/C21H31NO5/c1-6-26-18-11-10-16(12-19(18)25-5)21(24)27-15(4)20(23)22-17-9-7-8-13(2)14(17)3/h10-15,17H,6-9H2,1-5H3,(H,22,23)/t13-,14-,15-,17-/m0/s1
InChIKeySZMCCRJEIRQEGC-JKQORVJESA-N
XLogP3.58
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate with MolForge

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Related Compounds

[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 11920818
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 11932259
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7811553
(2R)-2-(4-acetyl-2-methoxyphenoxy)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11929269
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 51672025
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 11925701
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 11908007
[(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] 3-methoxy-4-methylbenzoate
CID 11925388
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 11908881
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 11916058
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
CID 8876115

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate?
The IUPAC name of [(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate (CID 11916939) is [(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate.
What is the SMILES notation for [(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate?
The canonical SMILES for [(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate is CCOc1ccc(C(=O)O[C@@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1OC.
What is the InChIKey of [(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate?
The InChIKey is SZMCCRJEIRQEGC-JKQORVJESA-N. The full InChI is InChI=1S/C21H31NO5/c1-6-26-18-11-10-16(12-19(18)25-5)21(24)27-15(4)20(23)22-17-9-7-8-13(2)14(17)3/h10-15,17H,6-9H2,1-5H3,(H,22,23)/t13-,14-,15-,17-/m0/s1.
What are the key properties of [(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate?
[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate has a molecular weight of 377.48 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate is sourced from PubChem (CID 11916939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).