[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate

C20H30N2O4 — CID 11901398

IUPAC[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate
SMILESCOc1ccccc1NCCC(=O)OCC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C
InChIInChI=1S/C20H30N2O4/c1-14-7-6-9-16(15(14)2)22-19(23)13-26-20(24)11-12-21-17-8-4-5-10-18(17)25-3/h4-5,8,10,14-16,21H,6-7,9,11-13H2,1-3H3,(H,22,23)/t14-,15+,16+/m0/s1
InChIKeyWVYFKIUQDUFWCQ-ARFHVFGLSA-N
MW362.47 g/mol
LogP2.98
Rot. Bonds8

About [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate (PubChem CID 11901398) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate.

Molecular Properties

Compound Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate
PubChem CID11901398
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate
SMILESCOc1ccccc1NCCC(=O)OCC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C
InChIInChI=1S/C20H30N2O4/c1-14-7-6-9-16(15(14)2)22-19(23)13-26-20(24)11-12-21-17-8-4-5-10-18(17)25-3/h4-5,8,10,14-16,21H,6-7,9,11-13H2,1-3H3,(H,22,23)/t14-,15+,16+/m0/s1
InChIKeyWVYFKIUQDUFWCQ-ARFHVFGLSA-N
XLogP2.98
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate with MolForge

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Related Compounds

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 11926079
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7377024
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 3937719
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 11925032
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2434553
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 11925847
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 29182445
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate
CID 7783372
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate
CID 11915778
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7925541
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 11917580
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 11919685

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate?
The IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate (CID 11901398) is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate.
What is the SMILES notation for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate?
The canonical SMILES for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate is COc1ccccc1NCCC(=O)OCC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C.
What is the InChIKey of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate?
The InChIKey is WVYFKIUQDUFWCQ-ARFHVFGLSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-14-7-6-9-16(15(14)2)22-19(23)13-26-20(24)11-12-21-17-8-4-5-10-18(17)25-3/h4-5,8,10,14-16,21H,6-7,9,11-13H2,1-3H3,(H,22,23)/t14-,15+,16+/m0/s1.
What are the key properties of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate?
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate has a molecular weight of 362.47 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate is sourced from PubChem (CID 11901398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).