[[(2S,3S)-1-methoxy-1-oxo-3-(pyrrolidine-1-carbothioylsulfanyl)butan-2-yl]amino] benzoate

C17H22N2O4S2 — CID 102292569

IUPAC[[(2S,3S)-1-methoxy-1-oxo-3-(pyrrolidine-1-carbothioylsulfanyl)butan-2-yl]amino] benzoate
SMILESCOC(=O)[C@H](NOC(=O)c1ccccc1)[C@H](C)SC(=S)N1CCCC1
InChIInChI=1S/C17H22N2O4S2/c1-12(25-17(24)19-10-6-7-11-19)14(16(21)22-2)18-23-15(20)13-8-4-3-5-9-13/h3-5,8-9,12,14,18H,6-7,10-11H2,1-2H3/t12-,14+/m0/s1
InChIKeyULWNMSZKQKCBOC-GXTWGEPZSA-N
MW382.51 g/mol
LogP2.39
Rot. Bonds6

About [[(2S,3S)-1-methoxy-1-oxo-3-(pyrrolidine-1-carbothioylsulfanyl)butan-2-yl]amino] benzoate

[[(2S,3S)-1-methoxy-1-oxo-3-(pyrrolidine-1-carbothioylsulfanyl)butan-2-yl]amino] benzoate (PubChem CID 102292569) has the molecular formula C17H22N2O4S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is [[(2S,3S)-1-methoxy-1-oxo-3-(pyrrolidine-1-carbothioylsulfanyl)butan-2-yl]amino] benzoate.

Molecular Properties

Compound Name[[(2S,3S)-1-methoxy-1-oxo-3-(pyrrolidine-1-carbothioylsulfanyl)butan-2-yl]amino] benzoate
PubChem CID102292569
Molecular FormulaC17H22N2O4S2
Molecular Weight382.51 g/mol
Exact Mass382.10
IUPAC Name[[(2S,3S)-1-methoxy-1-oxo-3-(pyrrolidine-1-carbothioylsulfanyl)butan-2-yl]amino] benzoate
SMILESCOC(=O)[C@H](NOC(=O)c1ccccc1)[C@H](C)SC(=S)N1CCCC1
InChIInChI=1S/C17H22N2O4S2/c1-12(25-17(24)19-10-6-7-11-19)14(16(21)22-2)18-23-15(20)13-8-4-3-5-9-13/h3-5,8-9,12,14,18H,6-7,10-11H2,1-2H3/t12-,14+/m0/s1
InChIKeyULWNMSZKQKCBOC-GXTWGEPZSA-N
XLogP2.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[1-(3-methoxyphenyl)-3-oxo-3-phenylpropyl] pyrrolidine-1-carbodithioate
CID 102583260
methyl 2-(benzenecarbonothioylsulfanyl)propanoate
CID 86274493
[1-oxo-1-(2-phenylethylamino)propan-2-yl] pyrrolidine-1-carbodithioate
CID 51235045
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7583965
[[1-(1-bromopiperidin-4-yl)-2-methoxy-2-oxoethyl]amino] benzoate
CID 123912811
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539506
[[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino] benzoate;hydrochloride
CID 154704636
[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110
[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] pyrrolidine-1-carbodithioate
CID 8539488
methyl (2R,3S)-2-anilino-3-methyl-4-oxo-4-phenylbutanoate
CID 162406484
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate
CID 7915765
(2S)-2-[[(2S)-2-(benzoyloxyamino)-3-methylbutanoyl]amino]propanoic acid
CID 153078663

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S)-1-methoxy-1-oxo-3-(pyrrolidine-1-carbothioylsulfanyl)butan-2-yl]amino] benzoate?
The IUPAC name of [[(2S,3S)-1-methoxy-1-oxo-3-(pyrrolidine-1-carbothioylsulfanyl)butan-2-yl]amino] benzoate (CID 102292569) is [[(2S,3S)-1-methoxy-1-oxo-3-(pyrrolidine-1-carbothioylsulfanyl)butan-2-yl]amino] benzoate.
What is the SMILES notation for [[(2S,3S)-1-methoxy-1-oxo-3-(pyrrolidine-1-carbothioylsulfanyl)butan-2-yl]amino] benzoate?
The canonical SMILES for [[(2S,3S)-1-methoxy-1-oxo-3-(pyrrolidine-1-carbothioylsulfanyl)butan-2-yl]amino] benzoate is COC(=O)[C@H](NOC(=O)c1ccccc1)[C@H](C)SC(=S)N1CCCC1.
What is the InChIKey of [[(2S,3S)-1-methoxy-1-oxo-3-(pyrrolidine-1-carbothioylsulfanyl)butan-2-yl]amino] benzoate?
The InChIKey is ULWNMSZKQKCBOC-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H22N2O4S2/c1-12(25-17(24)19-10-6-7-11-19)14(16(21)22-2)18-23-15(20)13-8-4-3-5-9-13/h3-5,8-9,12,14,18H,6-7,10-11H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of [[(2S,3S)-1-methoxy-1-oxo-3-(pyrrolidine-1-carbothioylsulfanyl)butan-2-yl]amino] benzoate?
[[(2S,3S)-1-methoxy-1-oxo-3-(pyrrolidine-1-carbothioylsulfanyl)butan-2-yl]amino] benzoate has a molecular weight of 382.51 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S)-1-methoxy-1-oxo-3-(pyrrolidine-1-carbothioylsulfanyl)butan-2-yl]amino] benzoate is sourced from PubChem (CID 102292569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).