methyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate

C14H19NO5S — CID 13247012

IUPACmethyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(CCS(C)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO5S/c1-19-13(16)12(8-9-21(2)18)15-14(17)20-10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,15,17)
InChIKeySTJVGAZRPVYGKA-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.22
Rot. Bonds7

About methyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate

methyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 13247012) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID13247012
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Namemethyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(CCS(C)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO5S/c1-19-13(16)12(8-9-21(2)18)15-14(17)20-10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,15,17)
InChIKeySTJVGAZRPVYGKA-UHFFFAOYSA-N
XLogP1.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-4-hexylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate
CID 101477331
methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 89131387
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate
CID 14112976
methyl 5-hydroxy-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 166446758
benzyl N-[(2S)-1-(2-benzoylanilino)-4-methylsulfinyl-1-oxobutan-2-yl]carbamate
CID 71518022
methyl (2R)-6-oxo-2-(phenylmethoxycarbonylamino)hexanoate
CID 11426371
7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate
CID 12045550

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate (CID 13247012) is methyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate is COC(=O)C(CCS(C)=O)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is STJVGAZRPVYGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-19-13(16)12(8-9-21(2)18)15-14(17)20-10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,15,17).
What are the key properties of methyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate?
methyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 313.38 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 13247012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).