dimethyl 2-[(1R,2R)-2-[(E)-N-[(R)-tert-butylsulfinyl]-C-methoxycarbonimidoyl]-1-phenylbutyl]propanedioate

C21H31NO6S — CID 139094130

IUPACdimethyl 2-[(1R,2R)-2-[(E)-N-[(R)-tert-butylsulfinyl]-C-methoxycarbonimidoyl]-1-phenylbutyl]propanedioate
SMILESCC[C@@H](/C(=N\[S@](=O)C(C)(C)C)OC)[C@@H](c1ccccc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C21H31NO6S/c1-8-15(18(26-5)22-29(25)21(2,3)4)16(14-12-10-9-11-13-14)17(19(23)27-6)20(24)28-7/h9-13,15-17H,8H2,1-7H3/b22-18+/t15-,16-,29-/m1/s1
InChIKeyBVZVYCGKBXAUMI-DSARTUOSSA-N
MW425.55 g/mol
LogP3.27
Rot. Bonds8

About dimethyl 2-[(1R,2R)-2-[(E)-N-[(R)-tert-butylsulfinyl]-C-methoxycarbonimidoyl]-1-phenylbutyl]propanedioate

dimethyl 2-[(1R,2R)-2-[(E)-N-[(R)-tert-butylsulfinyl]-C-methoxycarbonimidoyl]-1-phenylbutyl]propanedioate (PubChem CID 139094130) has the molecular formula C21H31NO6S and a molecular weight of 425.55 g/mol. Its IUPAC name is dimethyl 2-[(1R,2R)-2-[(E)-N-[(R)-tert-butylsulfinyl]-C-methoxycarbonimidoyl]-1-phenylbutyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R,2R)-2-[(E)-N-[(R)-tert-butylsulfinyl]-C-methoxycarbonimidoyl]-1-phenylbutyl]propanedioate
PubChem CID139094130
Molecular FormulaC21H31NO6S
Molecular Weight425.55 g/mol
Exact Mass425.19
IUPAC Namedimethyl 2-[(1R,2R)-2-[(E)-N-[(R)-tert-butylsulfinyl]-C-methoxycarbonimidoyl]-1-phenylbutyl]propanedioate
SMILESCC[C@@H](/C(=N\[S@](=O)C(C)(C)C)OC)[C@@H](c1ccccc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C21H31NO6S/c1-8-15(18(26-5)22-29(25)21(2,3)4)16(14-12-10-9-11-13-14)17(19(23)27-6)20(24)28-7/h9-13,15-17H,8H2,1-7H3/b22-18+/t15-,16-,29-/m1/s1
InChIKeyBVZVYCGKBXAUMI-DSARTUOSSA-N
XLogP3.27
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-acetamido-4-ethyl-3-phenylhexanoate
CID 85321757
methyl (2R)-2-[[(2S)-2-hydroxy-2-methylbutanoyl]amino]-2-phenylacetate
CID 10778083
methyl 2-acetyl-3-phenylbutanoate
CID 12561390
zinc;[(1R,2R,3S)-2,3-bis(methoxycarbonyl)-1-phenylpentyl]-phenylazanide;ethane
CID 146163628
methyl 2-acetyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxo-3-phenylhexanoate
CID 10092393
methyl 3-methylsulfinyl-2-phenylpropanoate
CID 64559431
dimethyl (2R,3R)-2-[tert-butyl(diphenyl)silyl]oxy-3-ethylbutanedioate
CID 102212939
methyl 2-(2-amino-2-methylpropoxy)-2-phenylacetate
CID 82353260
methyl (2S)-2-[(benzhydrylamino)methyl]butanoate
CID 171614012
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-phenylacetate
CID 15850589
ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate
CID 71661762
methyl 2-ethyl-2-[(R)-hydroxy(phenyl)methyl]butanoate
CID 10561798

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R,2R)-2-[(E)-N-[(R)-tert-butylsulfinyl]-C-methoxycarbonimidoyl]-1-phenylbutyl]propanedioate?
The IUPAC name of dimethyl 2-[(1R,2R)-2-[(E)-N-[(R)-tert-butylsulfinyl]-C-methoxycarbonimidoyl]-1-phenylbutyl]propanedioate (CID 139094130) is dimethyl 2-[(1R,2R)-2-[(E)-N-[(R)-tert-butylsulfinyl]-C-methoxycarbonimidoyl]-1-phenylbutyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R,2R)-2-[(E)-N-[(R)-tert-butylsulfinyl]-C-methoxycarbonimidoyl]-1-phenylbutyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R,2R)-2-[(E)-N-[(R)-tert-butylsulfinyl]-C-methoxycarbonimidoyl]-1-phenylbutyl]propanedioate is CC[C@@H](/C(=N\[S@](=O)C(C)(C)C)OC)[C@@H](c1ccccc1)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(1R,2R)-2-[(E)-N-[(R)-tert-butylsulfinyl]-C-methoxycarbonimidoyl]-1-phenylbutyl]propanedioate?
The InChIKey is BVZVYCGKBXAUMI-DSARTUOSSA-N. The full InChI is InChI=1S/C21H31NO6S/c1-8-15(18(26-5)22-29(25)21(2,3)4)16(14-12-10-9-11-13-14)17(19(23)27-6)20(24)28-7/h9-13,15-17H,8H2,1-7H3/b22-18+/t15-,16-,29-/m1/s1.
What are the key properties of dimethyl 2-[(1R,2R)-2-[(E)-N-[(R)-tert-butylsulfinyl]-C-methoxycarbonimidoyl]-1-phenylbutyl]propanedioate?
dimethyl 2-[(1R,2R)-2-[(E)-N-[(R)-tert-butylsulfinyl]-C-methoxycarbonimidoyl]-1-phenylbutyl]propanedioate has a molecular weight of 425.55 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R,2R)-2-[(E)-N-[(R)-tert-butylsulfinyl]-C-methoxycarbonimidoyl]-1-phenylbutyl]propanedioate is sourced from PubChem (CID 139094130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).