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

C19H26N2O4 — CID 11915778

IUPAC[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)CNC(=O)c1ccccc1
InChIInChI=1S/C19H26N2O4/c1-13-7-6-10-16(14(13)2)21-17(22)12-25-18(23)11-20-19(24)15-8-4-3-5-9-15/h3-5,8-9,13-14,16H,6-7,10-12H2,1-2H3,(H,20,24)(H,21,22)/t13-,14+,16+/m0/s1
InChIKeyBVMPKVBRIVFGKC-SQWLQELKSA-N
MW346.43 g/mol
LogP1.90
Rot. Bonds6

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

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate (PubChem CID 11915778) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate.

Molecular Properties

Compound Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate
PubChem CID11915778
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)CNC(=O)c1ccccc1
InChIInChI=1S/C19H26N2O4/c1-13-7-6-10-16(14(13)2)21-17(22)12-25-18(23)11-20-19(24)15-8-4-3-5-9-15/h3-5,8-9,13-14,16H,6-7,10-12H2,1-2H3,(H,20,24)(H,21,22)/t13-,14+,16+/m0/s1
InChIKeyBVMPKVBRIVFGKC-SQWLQELKSA-N
XLogP1.90
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate
CID 7783372
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 7415886
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 11926079
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 7415896
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 11916526
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 11918477
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate
CID 11915773
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880431
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 11917530
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 46789752
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 11890165
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidobenzoate
CID 11907986

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate?
The IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate (CID 11915778) is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate.
What is the SMILES notation for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate?
The canonical SMILES for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)CNC(=O)c1ccccc1.
What is the InChIKey of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate?
The InChIKey is BVMPKVBRIVFGKC-SQWLQELKSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-13-7-6-10-16(14(13)2)21-17(22)12-25-18(23)11-20-19(24)15-8-4-3-5-9-15/h3-5,8-9,13-14,16H,6-7,10-12H2,1-2H3,(H,20,24)(H,21,22)/t13-,14+,16+/m0/s1.
What are the key properties of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate?
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate has a molecular weight of 346.43 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-benzamidoacetate is sourced from PubChem (CID 11915778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).