methyl (2S)-2-(N-phenylmethoxycarbonylanilino)-3-sulfanylpropanoate

C18H19NO4S — CID 57250956

IUPACmethyl (2S)-2-(N-phenylmethoxycarbonylanilino)-3-sulfanylpropanoate
SMILESCOC(=O)[C@@H](CS)N(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO4S/c1-22-17(20)16(13-24)19(15-10-6-3-7-11-15)18(21)23-12-14-8-4-2-5-9-14/h2-11,16,24H,12-13H2,1H3/t16-/m1/s1
InChIKeyKZOSQJQBRUFMMV-MRXNPFEDSA-N
MW345.42 g/mol
LogP3.30
Rot. Bonds6

About methyl (2S)-2-(N-phenylmethoxycarbonylanilino)-3-sulfanylpropanoate

methyl (2S)-2-(N-phenylmethoxycarbonylanilino)-3-sulfanylpropanoate (PubChem CID 57250956) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl (2S)-2-(N-phenylmethoxycarbonylanilino)-3-sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(N-phenylmethoxycarbonylanilino)-3-sulfanylpropanoate
PubChem CID57250956
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl (2S)-2-(N-phenylmethoxycarbonylanilino)-3-sulfanylpropanoate
SMILESCOC(=O)[C@@H](CS)N(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO4S/c1-22-17(20)16(13-24)19(15-10-6-3-7-11-15)18(21)23-12-14-8-4-2-5-9-14/h2-11,16,24H,12-13H2,1H3/t16-/m1/s1
InChIKeyKZOSQJQBRUFMMV-MRXNPFEDSA-N
XLogP3.30
TPSA55.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate
CID 10731503
benzyl N-(3,4-dioxopentan-2-yl)-N-phenylcarbamate
CID 15339251
[3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride
CID 10685811
(4S)-5-methoxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanethioic S-acid
CID 101207738
methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 70072973
benzyl N-amino-N-phenylcarbamate
CID 54267520
benzyl N,N-dimethylcarbamate
CID 12963450
methyl (2S)-2-(N-propanoylanilino)butanoate
CID 95626471
2-(N-methoxycarbonylanilino)butanoic acid
CID 70150820
benzyl N-[1-(2,4-dimethylfuran-3-yl)ethyl]-N-phenylcarbamate
CID 15339249
benzyl (2R)-2-(tert-butylamino)-3-sulfanylpropanoate
CID 141266319
benzyl N-(4-chlorophenyl)-N-[(2S)-1-oxopropan-2-yl]carbamate
CID 54159732

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(N-phenylmethoxycarbonylanilino)-3-sulfanylpropanoate?
The IUPAC name of methyl (2S)-2-(N-phenylmethoxycarbonylanilino)-3-sulfanylpropanoate (CID 57250956) is methyl (2S)-2-(N-phenylmethoxycarbonylanilino)-3-sulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-(N-phenylmethoxycarbonylanilino)-3-sulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-(N-phenylmethoxycarbonylanilino)-3-sulfanylpropanoate is COC(=O)[C@@H](CS)N(C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-(N-phenylmethoxycarbonylanilino)-3-sulfanylpropanoate?
The InChIKey is KZOSQJQBRUFMMV-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-22-17(20)16(13-24)19(15-10-6-3-7-11-15)18(21)23-12-14-8-4-2-5-9-14/h2-11,16,24H,12-13H2,1H3/t16-/m1/s1.
What are the key properties of methyl (2S)-2-(N-phenylmethoxycarbonylanilino)-3-sulfanylpropanoate?
methyl (2S)-2-(N-phenylmethoxycarbonylanilino)-3-sulfanylpropanoate has a molecular weight of 345.42 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(N-phenylmethoxycarbonylanilino)-3-sulfanylpropanoate is sourced from PubChem (CID 57250956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).