[(1R,2S)-2-[benzyl(methylsulfonylsulfonyl)amino]-1-phenylpropyl] 2-methoxyacetate

C20H25NO7S2 — CID 101126541

IUPAC[(1R,2S)-2-[benzyl(methylsulfonylsulfonyl)amino]-1-phenylpropyl] 2-methoxyacetate
SMILESCOCC(=O)O[C@H](c1ccccc1)[C@H](C)N(Cc1ccccc1)S(=O)(=O)S(C)(=O)=O
InChIInChI=1S/C20H25NO7S2/c1-16(20(28-19(22)15-27-2)18-12-8-5-9-13-18)21(30(25,26)29(3,23)24)14-17-10-6-4-7-11-17/h4-13,16,20H,14-15H2,1-3H3/t16-,20-/m0/s1
InChIKeyOGNCSSRMDWNRFT-JXFKEZNVSA-N
MW455.55 g/mol
LogP2.10
Rot. Bonds10

About [(1R,2S)-2-[benzyl(methylsulfonylsulfonyl)amino]-1-phenylpropyl] 2-methoxyacetate

[(1R,2S)-2-[benzyl(methylsulfonylsulfonyl)amino]-1-phenylpropyl] 2-methoxyacetate (PubChem CID 101126541) has the molecular formula C20H25NO7S2 and a molecular weight of 455.55 g/mol. Its IUPAC name is [(1R,2S)-2-[benzyl(methylsulfonylsulfonyl)amino]-1-phenylpropyl] 2-methoxyacetate.

Molecular Properties

Compound Name[(1R,2S)-2-[benzyl(methylsulfonylsulfonyl)amino]-1-phenylpropyl] 2-methoxyacetate
PubChem CID101126541
Molecular FormulaC20H25NO7S2
Molecular Weight455.55 g/mol
Exact Mass455.11
IUPAC Name[(1R,2S)-2-[benzyl(methylsulfonylsulfonyl)amino]-1-phenylpropyl] 2-methoxyacetate
SMILESCOCC(=O)O[C@H](c1ccccc1)[C@H](C)N(Cc1ccccc1)S(=O)(=O)S(C)(=O)=O
InChIInChI=1S/C20H25NO7S2/c1-16(20(28-19(22)15-27-2)18-12-8-5-9-13-18)21(30(25,26)29(3,23)24)14-17-10-6-4-7-11-17/h4-13,16,20H,14-15H2,1-3H3/t16-,20-/m0/s1
InChIKeyOGNCSSRMDWNRFT-JXFKEZNVSA-N
XLogP2.10
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] 2-methoxyacetate
CID 11375369
[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methoxy-5-phenylpent-4-ynoate
CID 11250609
[(1R,2S)-2-[benzyl-[[2,6-di(propan-2-yl)phenyl]methyl]amino]-1-phenylpropyl] propanoate
CID 10576371
N-benzyl-N-[(1S,2R)-1-[(Z)-1-dicyclohexylboranyloxyprop-1-enoxy]-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 11828448
[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]hepta-5,6-dienoate
CID 11285462
[(Z)-1-phenylbut-2-enyl] 2-methoxyacetate
CID 15261942
N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 11049446
[(1R,2S)-2-[methyl-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-1-phenylpropyl] propanoate
CID 10896238
S-[(1S,2R)-2-[benzyl(methylsulfonyl)amino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 101410931
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 7776199
N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 11166154
(2S)-N,N-dibenzyl-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1004340

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[benzyl(methylsulfonylsulfonyl)amino]-1-phenylpropyl] 2-methoxyacetate?
The IUPAC name of [(1R,2S)-2-[benzyl(methylsulfonylsulfonyl)amino]-1-phenylpropyl] 2-methoxyacetate (CID 101126541) is [(1R,2S)-2-[benzyl(methylsulfonylsulfonyl)amino]-1-phenylpropyl] 2-methoxyacetate.
What is the SMILES notation for [(1R,2S)-2-[benzyl(methylsulfonylsulfonyl)amino]-1-phenylpropyl] 2-methoxyacetate?
The canonical SMILES for [(1R,2S)-2-[benzyl(methylsulfonylsulfonyl)amino]-1-phenylpropyl] 2-methoxyacetate is COCC(=O)O[C@H](c1ccccc1)[C@H](C)N(Cc1ccccc1)S(=O)(=O)S(C)(=O)=O.
What is the InChIKey of [(1R,2S)-2-[benzyl(methylsulfonylsulfonyl)amino]-1-phenylpropyl] 2-methoxyacetate?
The InChIKey is OGNCSSRMDWNRFT-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H25NO7S2/c1-16(20(28-19(22)15-27-2)18-12-8-5-9-13-18)21(30(25,26)29(3,23)24)14-17-10-6-4-7-11-17/h4-13,16,20H,14-15H2,1-3H3/t16-,20-/m0/s1.
What are the key properties of [(1R,2S)-2-[benzyl(methylsulfonylsulfonyl)amino]-1-phenylpropyl] 2-methoxyacetate?
[(1R,2S)-2-[benzyl(methylsulfonylsulfonyl)amino]-1-phenylpropyl] 2-methoxyacetate has a molecular weight of 455.55 g/mol, XLogP of 2.10, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[benzyl(methylsulfonylsulfonyl)amino]-1-phenylpropyl] 2-methoxyacetate is sourced from PubChem (CID 101126541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).