methyl (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate

C18H19NO4S — CID 10269086

IUPACmethyl (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate
SMILESCOC(=O)[C@H](CSc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO4S/c1-22-17(20)16(13-24-15-10-6-3-7-11-15)19-18(21)23-12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3,(H,19,21)/t16-/m0/s1
InChIKeyIHTLHYBTCCLDPR-INIZCTEOSA-N
MW345.42 g/mol
LogP3.25
Rot. Bonds7

About methyl (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate

methyl (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate (PubChem CID 10269086) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate
PubChem CID10269086
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate
SMILESCOC(=O)[C@H](CSc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO4S/c1-22-17(20)16(13-24-15-10-6-3-7-11-15)19-18(21)23-12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3,(H,19,21)/t16-/m0/s1
InChIKeyIHTLHYBTCCLDPR-INIZCTEOSA-N
XLogP3.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyloxycarbonyl-DL-methionine
CID 97806
Benzyloxycarbonyl-L-methionine
CID 1550857
N-((Phenylmethoxy)carbonyl)-S-(phenylmethyl)-L-cysteine
CID 98775
Valaciclovir Impurity 37
CID 2364839
N,N'-Dicarbobenzyloxy-L-cystine
CID 95142
N,N'-Bis[(phenylmethoxy)carbonyl]-L-cystine
CID 385972
N-Carbobenzyloxy-S-benzoyl-L-cysteine
CID 262759
Methyl 3-benzylsulfanyl-2-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoate
CID 313369
N-(2-acetylthiomethyl-1-oxo-3-phenylbutyl)alanine benzyl ester
CID 10409503
CBZ-S-Phenyl-L-Cysteine
CID 2733947
l-Alanine, N-benzyloxycarbonyl-, benzyl ester
CID 9966575
L-Cysteine, N-[(phenylmethoxy)carbonyl]-S-(phenylmethyl)-
CID 246559

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate?
The IUPAC name of methyl (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate (CID 10269086) is methyl (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate is COC(=O)[C@H](CSc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate?
The InChIKey is IHTLHYBTCCLDPR-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-22-17(20)16(13-24-15-10-6-3-7-11-15)19-18(21)23-12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3,(H,19,21)/t16-/m0/s1.
What are the key properties of methyl (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate?
methyl (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate has a molecular weight of 345.42 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate is sourced from PubChem (CID 10269086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).