(2R)-2-acetamido-3-[(1,8-dihydroxy-3,4-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid

C16H15NO7S — CID 122219713

IUPAC(2R)-2-acetamido-3-[(1,8-dihydroxy-3,4-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSCC1=C(O)c2c(O)cccc2C(=O)C1=O)C(=O)O
InChIInChI=1S/C16H15NO7S/c1-7(18)17-10(16(23)24)6-25-5-9-13(20)12-8(14(21)15(9)22)3-2-4-11(12)19/h2-4,10,19-20H,5-6H2,1H3,(H,17,18)(H,23,24)/t10-/m0/s1
InChIKeyJTRFFZRAFQSEKJ-JTQLQIEISA-N
MW365.36 g/mol
LogP0.75
Rot. Bonds6

About (2R)-2-acetamido-3-[(1,8-dihydroxy-3,4-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid

(2R)-2-acetamido-3-[(1,8-dihydroxy-3,4-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid (PubChem CID 122219713) has the molecular formula C16H15NO7S and a molecular weight of 365.36 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(1,8-dihydroxy-3,4-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(1,8-dihydroxy-3,4-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid
PubChem CID122219713
Molecular FormulaC16H15NO7S
Molecular Weight365.36 g/mol
Exact Mass365.06
IUPAC Name(2R)-2-acetamido-3-[(1,8-dihydroxy-3,4-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSCC1=C(O)c2c(O)cccc2C(=O)C1=O)C(=O)O
InChIInChI=1S/C16H15NO7S/c1-7(18)17-10(16(23)24)6-25-5-9-13(20)12-8(14(21)15(9)22)3-2-4-11(12)19/h2-4,10,19-20H,5-6H2,1H3,(H,17,18)(H,23,24)/t10-/m0/s1
InChIKeyJTRFFZRAFQSEKJ-JTQLQIEISA-N
XLogP0.75
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(1,8-dihydroxy-3,4-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(1,8-dihydroxy-3,4-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid (CID 122219713) is (2R)-2-acetamido-3-[(1,8-dihydroxy-3,4-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(1,8-dihydroxy-3,4-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(1,8-dihydroxy-3,4-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid is CC(=O)N[C@@H](CSCC1=C(O)c2c(O)cccc2C(=O)C1=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(1,8-dihydroxy-3,4-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid?
The InChIKey is JTRFFZRAFQSEKJ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15NO7S/c1-7(18)17-10(16(23)24)6-25-5-9-13(20)12-8(14(21)15(9)22)3-2-4-11(12)19/h2-4,10,19-20H,5-6H2,1H3,(H,17,18)(H,23,24)/t10-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(1,8-dihydroxy-3,4-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid?
(2R)-2-acetamido-3-[(1,8-dihydroxy-3,4-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid has a molecular weight of 365.36 g/mol, XLogP of 0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(1,8-dihydroxy-3,4-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 122219713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).