(2R)-2-acetamido-3-[(1,3-dihydroxy-6-methoxy-7-methyl-5,8-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid

C18H19NO8S — CID 24837310

IUPAC(2R)-2-acetamido-3-[(1,3-dihydroxy-6-methoxy-7-methyl-5,8-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid
SMILESCOC1=C(C)C(=O)c2c(cc(O)c(CSC[C@H](NC(C)=O)C(=O)O)c2O)C1=O
InChIInChI=1S/C18H19NO8S/c1-7-14(22)13-9(16(24)17(7)27-3)4-12(21)10(15(13)23)5-28-6-11(18(25)26)19-8(2)20/h4,11,21,23H,5-6H2,1-3H3,(H,19,20)(H,25,26)/t11-/m0/s1
InChIKeyUJIIOEFFGQEVBT-NSHDSACASA-N
MW409.42 g/mol
LogP1.22
Rot. Bonds7

About (2R)-2-acetamido-3-[(1,3-dihydroxy-6-methoxy-7-methyl-5,8-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid

(2R)-2-acetamido-3-[(1,3-dihydroxy-6-methoxy-7-methyl-5,8-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid (PubChem CID 24837310) has the molecular formula C18H19NO8S and a molecular weight of 409.42 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(1,3-dihydroxy-6-methoxy-7-methyl-5,8-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(1,3-dihydroxy-6-methoxy-7-methyl-5,8-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid
PubChem CID24837310
Molecular FormulaC18H19NO8S
Molecular Weight409.42 g/mol
Exact Mass409.08
IUPAC Name(2R)-2-acetamido-3-[(1,3-dihydroxy-6-methoxy-7-methyl-5,8-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid
SMILESCOC1=C(C)C(=O)c2c(cc(O)c(CSC[C@H](NC(C)=O)C(=O)O)c2O)C1=O
InChIInChI=1S/C18H19NO8S/c1-7-14(22)13-9(16(24)17(7)27-3)4-12(21)10(15(13)23)5-28-6-11(18(25)26)19-8(2)20/h4,11,21,23H,5-6H2,1-3H3,(H,19,20)(H,25,26)/t11-/m0/s1
InChIKeyUJIIOEFFGQEVBT-NSHDSACASA-N
XLogP1.22
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 (2R)-2-acetamido-3-[(1,3-dihydroxy-6-methoxy-7-methyl-5,8-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(1,3-dihydroxy-6-methoxy-7-methyl-5,8-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid (CID 24837310) is (2R)-2-acetamido-3-[(1,3-dihydroxy-6-methoxy-7-methyl-5,8-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(1,3-dihydroxy-6-methoxy-7-methyl-5,8-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(1,3-dihydroxy-6-methoxy-7-methyl-5,8-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid is COC1=C(C)C(=O)c2c(cc(O)c(CSC[C@H](NC(C)=O)C(=O)O)c2O)C1=O.
What is the InChIKey of (2R)-2-acetamido-3-[(1,3-dihydroxy-6-methoxy-7-methyl-5,8-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid?
The InChIKey is UJIIOEFFGQEVBT-NSHDSACASA-N. The full InChI is InChI=1S/C18H19NO8S/c1-7-14(22)13-9(16(24)17(7)27-3)4-12(21)10(15(13)23)5-28-6-11(18(25)26)19-8(2)20/h4,11,21,23H,5-6H2,1-3H3,(H,19,20)(H,25,26)/t11-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(1,3-dihydroxy-6-methoxy-7-methyl-5,8-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid?
(2R)-2-acetamido-3-[(1,3-dihydroxy-6-methoxy-7-methyl-5,8-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid has a molecular weight of 409.42 g/mol, XLogP of 1.22, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(1,3-dihydroxy-6-methoxy-7-methyl-5,8-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 24837310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).