methyl (2S)-2-[[2-(8-methoxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate

C18H19NO6S — CID 118707206

IUPACmethyl (2S)-2-[[2-(8-methoxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CSC1=C(C)C(=O)c2cccc(OC)c2C1=O
InChIInChI=1S/C18H19NO6S/c1-9-15(21)11-6-5-7-12(24-3)14(11)16(22)17(9)26-8-13(20)19-10(2)18(23)25-4/h5-7,10H,8H2,1-4H3,(H,19,20)/t10-/m0/s1
InChIKeyYFGXNWZMVUZNMM-JTQLQIEISA-N
MW377.42 g/mol
LogP1.76
Rot. Bonds6

About methyl (2S)-2-[[2-(8-methoxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate

methyl (2S)-2-[[2-(8-methoxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate (PubChem CID 118707206) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(8-methoxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(8-methoxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate
PubChem CID118707206
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Namemethyl (2S)-2-[[2-(8-methoxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CSC1=C(C)C(=O)c2cccc(OC)c2C1=O
InChIInChI=1S/C18H19NO6S/c1-9-15(21)11-6-5-7-12(24-3)14(11)16(22)17(9)26-8-13(20)19-10(2)18(23)25-4/h5-7,10H,8H2,1-4H3,(H,19,20)/t10-/m0/s1
InChIKeyYFGXNWZMVUZNMM-JTQLQIEISA-N
XLogP1.76
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.76
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-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[2-(8-methoxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate (CID 118707206) is methyl (2S)-2-[[2-(8-methoxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(8-methoxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-(8-methoxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)CSC1=C(C)C(=O)c2cccc(OC)c2C1=O.
What is the InChIKey of methyl (2S)-2-[[2-(8-methoxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate?
The InChIKey is YFGXNWZMVUZNMM-JTQLQIEISA-N. The full InChI is InChI=1S/C18H19NO6S/c1-9-15(21)11-6-5-7-12(24-3)14(11)16(22)17(9)26-8-13(20)19-10(2)18(23)25-4/h5-7,10H,8H2,1-4H3,(H,19,20)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(8-methoxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate?
methyl (2S)-2-[[2-(8-methoxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate has a molecular weight of 377.42 g/mol, XLogP of 1.76, 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-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]propanoate is sourced from PubChem (CID 118707206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).