[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanoate

C22H32N2O7S — CID 129421473

IUPAC[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanoate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H32N2O7S/c1-14-5-4-6-18(15(14)2)24-22(26)16(3)31-21(25)9-10-23-32(27,28)17-7-8-19-20(13-17)30-12-11-29-19/h7-8,13-16,18,23H,4-6,9-12H2,1-3H3,(H,24,26)/t14-,15+,16-,18+/m0/s1
InChIKeyRLWPIYAZFZZMRN-UIBIWLFHSA-N
MW468.57 g/mol
LogP2.00
Rot. Bonds8

About [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanoate

[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanoate (PubChem CID 129421473) has the molecular formula C22H32N2O7S and a molecular weight of 468.57 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanoate
PubChem CID129421473
Molecular FormulaC22H32N2O7S
Molecular Weight468.57 g/mol
Exact Mass468.19
IUPAC Name[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanoate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H32N2O7S/c1-14-5-4-6-18(15(14)2)24-22(26)16(3)31-21(25)9-10-23-32(27,28)17-7-8-19-20(13-17)30-12-11-29-19/h7-8,13-16,18,23H,4-6,9-12H2,1-3H3,(H,24,26)/t14-,15+,16-,18+/m0/s1
InChIKeyRLWPIYAZFZZMRN-UIBIWLFHSA-N
XLogP2.00
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanoate with MolForge

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Related Compounds

[1-[(2,3-dimethylcyclohexyl)amino]-1-oxopropan-2-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanoate
CID 22108969
[(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
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 29433378
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 11880721
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 11918188
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 11920833
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 42988320
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 11925964
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 11917611
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 42969359

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanoate?
The IUPAC name of [(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) is [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanoate.
What is the SMILES notation for [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanoate?
The canonical SMILES for [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanoate is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanoate?
The InChIKey is RLWPIYAZFZZMRN-UIBIWLFHSA-N. The full InChI is InChI=1S/C22H32N2O7S/c1-14-5-4-6-18(15(14)2)24-22(26)16(3)31-21(25)9-10-23-32(27,28)17-7-8-19-20(13-17)30-12-11-29-19/h7-8,13-16,18,23H,4-6,9-12H2,1-3H3,(H,24,26)/t14-,15+,16-,18+/m0/s1.
What are the key properties of [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanoate?
[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanoate has a molecular weight of 468.57 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanoate is sourced from PubChem (CID 129421473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).