[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

C21H32N2O5S — CID 11908714

IUPAC[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1C
InChIInChI=1S/C21H32N2O5S/c1-13-9-10-18(11-15(13)3)29(26,27)22-12-20(24)28-17(5)21(25)23-19-8-6-7-14(2)16(19)4/h9-11,14,16-17,19,22H,6-8,12H2,1-5H3,(H,23,25)/t14-,16-,17+,19-/m0/s1
InChIKeyPQCFSLPKFSQNIU-RMRDIRSESA-N
MW424.56 g/mol
LogP2.45
Rot. Bonds7

About [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (PubChem CID 11908714) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
PubChem CID11908714
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Name[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1C
InChIInChI=1S/C21H32N2O5S/c1-13-9-10-18(11-15(13)3)29(26,27)22-12-20(24)28-17(5)21(25)23-19-8-6-7-14(2)16(19)4/h9-11,14,16-17,19,22H,6-8,12H2,1-5H3,(H,23,25)/t14-,16-,17+,19-/m0/s1
InChIKeyPQCFSLPKFSQNIU-RMRDIRSESA-N
XLogP2.45
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 11908713
[(2R)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 99845016
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 11934867
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 11934866
[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 11918227
[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanoate
CID 129421473
[1-[(2,3-dimethylcyclohexyl)amino]-1-oxopropan-2-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanoate
CID 22108969
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
CID 11919981
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 11917611
propan-2-yl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 43010505
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate
CID 11915773
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234471

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The IUPAC name of [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (CID 11908714) is [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1C.
What is the InChIKey of [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The InChIKey is PQCFSLPKFSQNIU-RMRDIRSESA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-13-9-10-18(11-15(13)3)29(26,27)22-12-20(24)28-17(5)21(25)23-19-8-6-7-14(2)16(19)4/h9-11,14,16-17,19,22H,6-8,12H2,1-5H3,(H,23,25)/t14-,16-,17+,19-/m0/s1.
What are the key properties of [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 424.56 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 11908714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).