(2S)-2-amino-3-methylbutanoic acid;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid

C20H19NO8 — CID 89497215

IUPAC(2S)-2-amino-3-methylbutanoic acid;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)O.O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C15H8O6.C5H11NO2/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17;1-3(2)4(6)5(7)8/h1-5,16-17H,(H,20,21);3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1
InChIKeyRURJLYZXGLZBIN-VWMHFEHESA-N
MW401.37 g/mol
LogP1.63
Rot. Bonds3

About (2S)-2-amino-3-methylbutanoic acid;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid

(2S)-2-amino-3-methylbutanoic acid;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 89497215) has the molecular formula C20H19NO8 and a molecular weight of 401.37 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID89497215
Molecular FormulaC20H19NO8
Molecular Weight401.37 g/mol
Exact Mass401.11
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)O.O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C15H8O6.C5H11NO2/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17;1-3(2)4(6)5(7)8/h1-5,16-17H,(H,20,21);3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1
InChIKeyRURJLYZXGLZBIN-VWMHFEHESA-N
XLogP1.63
TPSA175.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 51.63
H-Bond Donors ≤ 55
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 (2S)-2-amino-3-methylbutanoic acid;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid (CID 89497215) is (2S)-2-amino-3-methylbutanoic acid;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid is CC(C)[C@H](N)C(=O)O.O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is RURJLYZXGLZBIN-VWMHFEHESA-N. The full InChI is InChI=1S/C15H8O6.C5H11NO2/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17;1-3(2)4(6)5(7)8/h1-5,16-17H,(H,20,21);3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid?
(2S)-2-amino-3-methylbutanoic acid;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 401.37 g/mol, XLogP of 1.63, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 89497215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).