[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate

C19H28N2O5S — CID 11934866

IUPAC[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C19H28N2O5S/c1-13-8-10-16(11-9-13)27(24,25)20-12-18(22)26-15(3)19(23)21-17-7-5-4-6-14(17)2/h8-11,14-15,17,20H,4-7,12H2,1-3H3,(H,21,23)/t14-,15-,17-/m0/s1
InChIKeyQGOVPPVKNQTCOT-ZOBUZTSGSA-N
MW396.51 g/mol
LogP1.90
Rot. Bonds7

About [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate

[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 11934866) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID11934866
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C19H28N2O5S/c1-13-8-10-16(11-9-13)27(24,25)20-12-18(22)26-15(3)19(23)21-17-7-5-4-6-14(17)2/h8-11,14-15,17,20H,4-7,12H2,1-3H3,(H,21,23)/t14-,15-,17-/m0/s1
InChIKeyQGOVPPVKNQTCOT-ZOBUZTSGSA-N
XLogP1.90
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate with MolForge

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Related Compounds

[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 11934867
[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 11908713
[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 11908714
[(2R)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 99845016
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 42969359
[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 11917528
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919738
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 7679422
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 30670119
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 30670120
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596265
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783269

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate (CID 11934866) is [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)cc1.
What is the InChIKey of [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is QGOVPPVKNQTCOT-ZOBUZTSGSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-13-8-10-16(11-9-13)27(24,25)20-12-18(22)26-15(3)19(23)21-17-7-5-4-6-14(17)2/h8-11,14-15,17,20H,4-7,12H2,1-3H3,(H,21,23)/t14-,15-,17-/m0/s1.
What are the key properties of [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate?
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 396.51 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 11934866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).