2-[3-(3-amino-3-oxopropanoyl)-4,5,9-trihydroxy-9-methyl-10-oxoanthracen-2-yl]acetic acid

C20H17NO8 — CID 162905004

IUPAC2-[3-(3-amino-3-oxopropanoyl)-4,5,9-trihydroxy-9-methyl-10-oxoanthracen-2-yl]acetic acid
SMILESCC1(O)c2cccc(O)c2C(=O)c2c1cc(CC(=O)O)c(C(=O)CC(N)=O)c2O
InChIInChI=1S/C20H17NO8/c1-20(29)9-3-2-4-11(22)16(9)19(28)17-10(20)5-8(6-14(25)26)15(18(17)27)12(23)7-13(21)24/h2-5,22,27,29H,6-7H2,1H3,(H2,21,24)(H,25,26)
InChIKeyFQQGCQLSPNJAHW-UHFFFAOYSA-N
MW399.36 g/mol
LogP0.58
Rot. Bonds5

About 2-[3-(3-amino-3-oxopropanoyl)-4,5,9-trihydroxy-9-methyl-10-oxoanthracen-2-yl]acetic acid

2-[3-(3-amino-3-oxopropanoyl)-4,5,9-trihydroxy-9-methyl-10-oxoanthracen-2-yl]acetic acid (PubChem CID 162905004) has the molecular formula C20H17NO8 and a molecular weight of 399.36 g/mol. Its IUPAC name is 2-[3-(3-amino-3-oxopropanoyl)-4,5,9-trihydroxy-9-methyl-10-oxoanthracen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-amino-3-oxopropanoyl)-4,5,9-trihydroxy-9-methyl-10-oxoanthracen-2-yl]acetic acid
PubChem CID162905004
Molecular FormulaC20H17NO8
Molecular Weight399.36 g/mol
Exact Mass399.10
IUPAC Name2-[3-(3-amino-3-oxopropanoyl)-4,5,9-trihydroxy-9-methyl-10-oxoanthracen-2-yl]acetic acid
SMILESCC1(O)c2cccc(O)c2C(=O)c2c1cc(CC(=O)O)c(C(=O)CC(N)=O)c2O
InChIInChI=1S/C20H17NO8/c1-20(29)9-3-2-4-11(22)16(9)19(28)17-10(20)5-8(6-14(25)26)15(18(17)27)12(23)7-13(21)24/h2-5,22,27,29H,6-7H2,1H3,(H2,21,24)(H,25,26)
InChIKeyFQQGCQLSPNJAHW-UHFFFAOYSA-N
XLogP0.58
TPSA175.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-amino-3-oxopropanoyl)-4,5,9-trihydroxy-9-methyl-10-oxoanthracen-2-yl]acetic acid?
The IUPAC name of 2-[3-(3-amino-3-oxopropanoyl)-4,5,9-trihydroxy-9-methyl-10-oxoanthracen-2-yl]acetic acid (CID 162905004) is 2-[3-(3-amino-3-oxopropanoyl)-4,5,9-trihydroxy-9-methyl-10-oxoanthracen-2-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-amino-3-oxopropanoyl)-4,5,9-trihydroxy-9-methyl-10-oxoanthracen-2-yl]acetic acid?
The canonical SMILES for 2-[3-(3-amino-3-oxopropanoyl)-4,5,9-trihydroxy-9-methyl-10-oxoanthracen-2-yl]acetic acid is CC1(O)c2cccc(O)c2C(=O)c2c1cc(CC(=O)O)c(C(=O)CC(N)=O)c2O.
What is the InChIKey of 2-[3-(3-amino-3-oxopropanoyl)-4,5,9-trihydroxy-9-methyl-10-oxoanthracen-2-yl]acetic acid?
The InChIKey is FQQGCQLSPNJAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO8/c1-20(29)9-3-2-4-11(22)16(9)19(28)17-10(20)5-8(6-14(25)26)15(18(17)27)12(23)7-13(21)24/h2-5,22,27,29H,6-7H2,1H3,(H2,21,24)(H,25,26).
What are the key properties of 2-[3-(3-amino-3-oxopropanoyl)-4,5,9-trihydroxy-9-methyl-10-oxoanthracen-2-yl]acetic acid?
2-[3-(3-amino-3-oxopropanoyl)-4,5,9-trihydroxy-9-methyl-10-oxoanthracen-2-yl]acetic acid has a molecular weight of 399.36 g/mol, XLogP of 0.58, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-amino-3-oxopropanoyl)-4,5,9-trihydroxy-9-methyl-10-oxoanthracen-2-yl]acetic acid is sourced from PubChem (CID 162905004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).