dimethyl (2S,3S)-2-benzylsulfanyl-3-(methoxycarbonylamino)butanedioate

C15H19NO6S — CID 10688597

IUPACdimethyl (2S,3S)-2-benzylsulfanyl-3-(methoxycarbonylamino)butanedioate
SMILESCOC(=O)N[C@@H](C(=O)OC)[C@H](SCc1ccccc1)C(=O)OC
InChIInChI=1S/C15H19NO6S/c1-20-13(17)11(16-15(19)22-3)12(14(18)21-2)23-9-10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3,(H,16,19)/t11-,12+/m1/s1
InChIKeyYIACAWRFFSCYNO-NEPJUHHUSA-N
MW341.39 g/mol
LogP1.36
Rot. Bonds7

About dimethyl (2S,3S)-2-benzylsulfanyl-3-(methoxycarbonylamino)butanedioate

dimethyl (2S,3S)-2-benzylsulfanyl-3-(methoxycarbonylamino)butanedioate (PubChem CID 10688597) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is dimethyl (2S,3S)-2-benzylsulfanyl-3-(methoxycarbonylamino)butanedioate.

Molecular Properties

Compound Namedimethyl (2S,3S)-2-benzylsulfanyl-3-(methoxycarbonylamino)butanedioate
PubChem CID10688597
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Namedimethyl (2S,3S)-2-benzylsulfanyl-3-(methoxycarbonylamino)butanedioate
SMILESCOC(=O)N[C@@H](C(=O)OC)[C@H](SCc1ccccc1)C(=O)OC
InChIInChI=1S/C15H19NO6S/c1-20-13(17)11(16-15(19)22-3)12(14(18)21-2)23-9-10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3,(H,16,19)/t11-,12+/m1/s1
InChIKeyYIACAWRFFSCYNO-NEPJUHHUSA-N
XLogP1.36
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 3-benzylsulfanyl-2-methylbutanoate
CID 15091648
(2S,3R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 91872587
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl 3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 68973009
methyl (2S)-2-benzylsulfanyl-2-(4-methylphenyl)acetate
CID 139042093
methyl N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]carbamate
CID 11246138
methyl 2-benzylsulfanyl-2-(2-chlorophenyl)acetate
CID 101493270
methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
methyl (2S)-2-benzylsulfanyl-2-(4-methylanilino)acetate
CID 11301080
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
methyl N-(1-methoxy-2-phenylethyl)carbamate
CID 11085058

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S)-2-benzylsulfanyl-3-(methoxycarbonylamino)butanedioate?
The IUPAC name of dimethyl (2S,3S)-2-benzylsulfanyl-3-(methoxycarbonylamino)butanedioate (CID 10688597) is dimethyl (2S,3S)-2-benzylsulfanyl-3-(methoxycarbonylamino)butanedioate.
What is the SMILES notation for dimethyl (2S,3S)-2-benzylsulfanyl-3-(methoxycarbonylamino)butanedioate?
The canonical SMILES for dimethyl (2S,3S)-2-benzylsulfanyl-3-(methoxycarbonylamino)butanedioate is COC(=O)N[C@@H](C(=O)OC)[C@H](SCc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl (2S,3S)-2-benzylsulfanyl-3-(methoxycarbonylamino)butanedioate?
The InChIKey is YIACAWRFFSCYNO-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-20-13(17)11(16-15(19)22-3)12(14(18)21-2)23-9-10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3,(H,16,19)/t11-,12+/m1/s1.
What are the key properties of dimethyl (2S,3S)-2-benzylsulfanyl-3-(methoxycarbonylamino)butanedioate?
dimethyl (2S,3S)-2-benzylsulfanyl-3-(methoxycarbonylamino)butanedioate has a molecular weight of 341.39 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S)-2-benzylsulfanyl-3-(methoxycarbonylamino)butanedioate is sourced from PubChem (CID 10688597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).