[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate

C19H27NO5S — CID 7753083

IUPAC[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(CS(C)(=O)=O)cc1)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C19H27NO5S/c1-13-6-4-5-7-17(13)20-18(21)14(2)25-19(22)16-10-8-15(9-11-16)12-26(3,23)24/h8-11,13-14,17H,4-7,12H2,1-3H3,(H,20,21)/t13-,14+,17+/m0/s1
InChIKeyICUOJBVDJRDDHW-JJRVBVJISA-N
MW381.49 g/mol
LogP2.47
Rot. Bonds6

About [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate

[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 7753083) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
PubChem CID7753083
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Name[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(CS(C)(=O)=O)cc1)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C19H27NO5S/c1-13-6-4-5-7-17(13)20-18(21)14(2)25-19(22)16-10-8-15(9-11-16)12-26(3,23)24/h8-11,13-14,17H,4-7,12H2,1-3H3,(H,20,21)/t13-,14+,17+/m0/s1
InChIKeyICUOJBVDJRDDHW-JJRVBVJISA-N
XLogP2.47
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate with MolForge

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Related Compounds

[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 11920859
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8986027
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919738
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783532
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915177
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 46826467
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949887
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate
CID 42972403
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 8664594
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834887
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838447
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 98605199

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate (CID 7753083) is [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate is C[C@@H](OC(=O)c1ccc(CS(C)(=O)=O)cc1)C(=O)N[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is ICUOJBVDJRDDHW-JJRVBVJISA-N. The full InChI is InChI=1S/C19H27NO5S/c1-13-6-4-5-7-17(13)20-18(21)14(2)25-19(22)16-10-8-15(9-11-16)12-26(3,23)24/h8-11,13-14,17H,4-7,12H2,1-3H3,(H,20,21)/t13-,14+,17+/m0/s1.
What are the key properties of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 381.49 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 7753083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).