dimethyl 2-[(2R)-1-benzylsulfanyl-3-(dibenzylamino)propan-2-yl]propanedioate

C29H33NO4S — CID 122542789

IUPACdimethyl 2-[(2R)-1-benzylsulfanyl-3-(dibenzylamino)propan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](CSCc1ccccc1)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H33NO4S/c1-33-28(31)27(29(32)34-2)26(22-35-21-25-16-10-5-11-17-25)20-30(18-23-12-6-3-7-13-23)19-24-14-8-4-9-15-24/h3-17,26-27H,18-22H2,1-2H3/t26-/m1/s1
InChIKeyGFCOJUCYBLDYHL-AREMUKBSSA-N
MW491.65 g/mol
LogP5.20
Rot. Bonds13

About dimethyl 2-[(2R)-1-benzylsulfanyl-3-(dibenzylamino)propan-2-yl]propanedioate

dimethyl 2-[(2R)-1-benzylsulfanyl-3-(dibenzylamino)propan-2-yl]propanedioate (PubChem CID 122542789) has the molecular formula C29H33NO4S and a molecular weight of 491.65 g/mol. Its IUPAC name is dimethyl 2-[(2R)-1-benzylsulfanyl-3-(dibenzylamino)propan-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2R)-1-benzylsulfanyl-3-(dibenzylamino)propan-2-yl]propanedioate
PubChem CID122542789
Molecular FormulaC29H33NO4S
Molecular Weight491.65 g/mol
Exact Mass491.21
IUPAC Namedimethyl 2-[(2R)-1-benzylsulfanyl-3-(dibenzylamino)propan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](CSCc1ccccc1)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H33NO4S/c1-33-28(31)27(29(32)34-2)26(22-35-21-25-16-10-5-11-17-25)20-30(18-23-12-6-3-7-13-23)19-24-14-8-4-9-15-24/h3-17,26-27H,18-22H2,1-2H3/t26-/m1/s1
InChIKeyGFCOJUCYBLDYHL-AREMUKBSSA-N
XLogP5.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-chloro-3-(dibenzylamino)propanoate
CID 11709488
3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid
CID 139720772
methyl 2-[(dibenzylamino)methyl]but-3-enoate
CID 10924921
methyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate
CID 162417339
methyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
CID 102060390
methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate
CID 60612566
3-benzylsulfanyl-2-methoxypropanoic acid
CID 19767847
methyl (3R)-4-benzylsulfanyl-3-hydroxybutanoate
CID 111112332
methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate
CID 3679406
2-O-tert-butyl 1-O,1-O-dimethyl (2R)-3-[benzyl(methyl)amino]propane-1,1,2-tricarboxylate
CID 121345421
methyl (2S)-3-(dibenzylamino)-2-[methyl(prop-2-ynyl)amino]propanoate
CID 102185593
(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
CID 69474114

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2R)-1-benzylsulfanyl-3-(dibenzylamino)propan-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(2R)-1-benzylsulfanyl-3-(dibenzylamino)propan-2-yl]propanedioate (CID 122542789) is dimethyl 2-[(2R)-1-benzylsulfanyl-3-(dibenzylamino)propan-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2R)-1-benzylsulfanyl-3-(dibenzylamino)propan-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(2R)-1-benzylsulfanyl-3-(dibenzylamino)propan-2-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H](CSCc1ccccc1)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of dimethyl 2-[(2R)-1-benzylsulfanyl-3-(dibenzylamino)propan-2-yl]propanedioate?
The InChIKey is GFCOJUCYBLDYHL-AREMUKBSSA-N. The full InChI is InChI=1S/C29H33NO4S/c1-33-28(31)27(29(32)34-2)26(22-35-21-25-16-10-5-11-17-25)20-30(18-23-12-6-3-7-13-23)19-24-14-8-4-9-15-24/h3-17,26-27H,18-22H2,1-2H3/t26-/m1/s1.
What are the key properties of dimethyl 2-[(2R)-1-benzylsulfanyl-3-(dibenzylamino)propan-2-yl]propanedioate?
dimethyl 2-[(2R)-1-benzylsulfanyl-3-(dibenzylamino)propan-2-yl]propanedioate has a molecular weight of 491.65 g/mol, XLogP of 5.20, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2R)-1-benzylsulfanyl-3-(dibenzylamino)propan-2-yl]propanedioate is sourced from PubChem (CID 122542789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).