methyl (2S)-2-[[amino-oxo-(2-phenylethyl)-lambda6-sulfanylidene]amino]-3-phenylpropanoate

C18H22N2O3S — CID 15517831

IUPACmethyl (2S)-2-[[amino-oxo-(2-phenylethyl)-lambda6-sulfanylidene]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N=S(N)(=O)CCc1ccccc1
InChIInChI=1S/C18H22N2O3S/c1-23-18(21)17(14-16-10-6-3-7-11-16)20-24(19,22)13-12-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H2,19,20,22)/t17-,24?/m0/s1
InChIKeySBYLPUHOJODCBD-KEJDIYNNSA-N
MW346.45 g/mol
LogP2.36
Rot. Bonds7

About methyl (2S)-2-[[amino-oxo-(2-phenylethyl)-lambda6-sulfanylidene]amino]-3-phenylpropanoate

methyl (2S)-2-[[amino-oxo-(2-phenylethyl)-lambda6-sulfanylidene]amino]-3-phenylpropanoate (PubChem CID 15517831) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is methyl (2S)-2-[[amino-oxo-(2-phenylethyl)-lambda6-sulfanylidene]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[amino-oxo-(2-phenylethyl)-lambda6-sulfanylidene]amino]-3-phenylpropanoate
PubChem CID15517831
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Namemethyl (2S)-2-[[amino-oxo-(2-phenylethyl)-lambda6-sulfanylidene]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N=S(N)(=O)CCc1ccccc1
InChIInChI=1S/C18H22N2O3S/c1-23-18(21)17(14-16-10-6-3-7-11-16)20-24(19,22)13-12-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H2,19,20,22)/t17-,24?/m0/s1
InChIKeySBYLPUHOJODCBD-KEJDIYNNSA-N
XLogP2.36
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[amino-oxo-(2-phenylethyl)-lambda6-sulfanylidene]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[amino-oxo-(2-phenylethyl)-lambda6-sulfanylidene]amino]-3-phenylpropanoate (CID 15517831) is methyl (2S)-2-[[amino-oxo-(2-phenylethyl)-lambda6-sulfanylidene]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[amino-oxo-(2-phenylethyl)-lambda6-sulfanylidene]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[amino-oxo-(2-phenylethyl)-lambda6-sulfanylidene]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N=S(N)(=O)CCc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[amino-oxo-(2-phenylethyl)-lambda6-sulfanylidene]amino]-3-phenylpropanoate?
The InChIKey is SBYLPUHOJODCBD-KEJDIYNNSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-23-18(21)17(14-16-10-6-3-7-11-16)20-24(19,22)13-12-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H2,19,20,22)/t17-,24?/m0/s1.
What are the key properties of methyl (2S)-2-[[amino-oxo-(2-phenylethyl)-lambda6-sulfanylidene]amino]-3-phenylpropanoate?
methyl (2S)-2-[[amino-oxo-(2-phenylethyl)-lambda6-sulfanylidene]amino]-3-phenylpropanoate has a molecular weight of 346.45 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[amino-oxo-(2-phenylethyl)-lambda6-sulfanylidene]amino]-3-phenylpropanoate is sourced from PubChem (CID 15517831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).