methyl (2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate

C19H21NO4S — CID 11953698

IUPACmethyl (2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO4S/c1-23-18(21)17(14-25-13-16-10-6-3-7-11-16)20-19(22)24-12-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyYDPYDQJHRFVHRN-KRWDZBQOSA-N
MW359.45 g/mol
LogP3.39
Rot. Bonds8

About methyl (2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate

methyl (2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 11953698) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is methyl (2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID11953698
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Namemethyl (2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO4S/c1-23-18(21)17(14-25-13-16-10-6-3-7-11-16)20-19(22)24-12-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyYDPYDQJHRFVHRN-KRWDZBQOSA-N
XLogP3.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Racecadotril
CID 107751
Ecadotril
CID 60561
N-carbobenzyloxyalanine
CID 736104
Benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 562178
N-Cbz-d-alanine
CID 70832
Dexecadotril
CID 3086546
N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309
N-benzyloxycarbonyl-DL-methionine
CID 97806
Benzyloxycarbonyl-L-methionine
CID 1550857
Leucine, N-carboxy-, N-benzyl 1-vinyl ester
CID 3048969
N-(benzyloxycarbonyl)-O-benzyl-L-serine
CID 89390
N-((Phenylmethoxy)carbonyl)-O-(phenylmethyl)-L-serine
CID 6993425

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate (CID 11953698) is methyl (2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is YDPYDQJHRFVHRN-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-23-18(21)17(14-25-13-16-10-6-3-7-11-16)20-19(22)24-12-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,20,22)/t17-/m0/s1.
What are the key properties of methyl (2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 359.45 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 11953698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).