methyl (2S)-2-[[2-(8-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate

C17H17NO6S — CID 118705822

IUPACmethyl (2S)-2-[[2-(8-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CSC1=CC(=O)c2cccc(OC)c2C1=O
InChIInChI=1S/C17H17NO6S/c1-9(17(22)24-3)18-14(20)8-25-13-7-11(19)10-5-4-6-12(23-2)15(10)16(13)21/h4-7,9H,8H2,1-3H3,(H,18,20)/t9-/m0/s1
InChIKeyCPCASBBMISNTFT-VIFPVBQESA-N
MW363.39 g/mol
LogP1.37
Rot. Bonds6

About methyl (2S)-2-[[2-(8-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate

methyl (2S)-2-[[2-(8-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate (PubChem CID 118705822) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(8-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(8-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate
PubChem CID118705822
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Namemethyl (2S)-2-[[2-(8-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CSC1=CC(=O)c2cccc(OC)c2C1=O
InChIInChI=1S/C17H17NO6S/c1-9(17(22)24-3)18-14(20)8-25-13-7-11(19)10-5-4-6-12(23-2)15(10)16(13)21/h4-7,9H,8H2,1-3H3,(H,18,20)/t9-/m0/s1
InChIKeyCPCASBBMISNTFT-VIFPVBQESA-N
XLogP1.37
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(8-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[2-(8-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate (CID 118705822) is methyl (2S)-2-[[2-(8-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(8-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-(8-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)CSC1=CC(=O)c2cccc(OC)c2C1=O.
What is the InChIKey of methyl (2S)-2-[[2-(8-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate?
The InChIKey is CPCASBBMISNTFT-VIFPVBQESA-N. The full InChI is InChI=1S/C17H17NO6S/c1-9(17(22)24-3)18-14(20)8-25-13-7-11(19)10-5-4-6-12(23-2)15(10)16(13)21/h4-7,9H,8H2,1-3H3,(H,18,20)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(8-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate?
methyl (2S)-2-[[2-(8-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate has a molecular weight of 363.39 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(8-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate is sourced from PubChem (CID 118705822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).