(2R)-2-[(1,9,11-trihydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid

C27H21NO8 — CID 11799167

IUPAC(2R)-2-[(1,9,11-trihydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid
SMILESCc1cc2c(c(O)c1C(=O)N[C@H](C)C(=O)O)-c1cc3c(cc1CC2)C(=O)c1c(O)cc(O)cc1C3=O
InChIInChI=1S/C27H21NO8/c1-10-5-13-4-3-12-6-16-17(23(31)18-7-14(29)8-19(30)22(18)24(16)32)9-15(12)21(13)25(33)20(10)26(34)28-11(2)27(35)36/h5-9,11,29-30,33H,3-4H2,1-2H3,(H,28,34)(H,35,36)/t11-/m1/s1
InChIKeyIJTPIEDUZGVBCP-LLVKDONJSA-N
MW487.46 g/mol
LogP2.86
Rot. Bonds3

About (2R)-2-[(1,9,11-trihydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid

(2R)-2-[(1,9,11-trihydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid (PubChem CID 11799167) has the molecular formula C27H21NO8 and a molecular weight of 487.46 g/mol. Its IUPAC name is (2R)-2-[(1,9,11-trihydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1,9,11-trihydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid
PubChem CID11799167
Molecular FormulaC27H21NO8
Molecular Weight487.46 g/mol
Exact Mass487.13
IUPAC Name(2R)-2-[(1,9,11-trihydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid
SMILESCc1cc2c(c(O)c1C(=O)N[C@H](C)C(=O)O)-c1cc3c(cc1CC2)C(=O)c1c(O)cc(O)cc1C3=O
InChIInChI=1S/C27H21NO8/c1-10-5-13-4-3-12-6-16-17(23(31)18-7-14(29)8-19(30)22(18)24(16)32)9-15(12)21(13)25(33)20(10)26(34)28-11(2)27(35)36/h5-9,11,29-30,33H,3-4H2,1-2H3,(H,28,34)(H,35,36)/t11-/m1/s1
InChIKeyIJTPIEDUZGVBCP-LLVKDONJSA-N
XLogP2.86
TPSA161.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 52.86
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 (2R)-2-[(1,9,11-trihydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2R)-2-[(1,9,11-trihydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid (CID 11799167) is (2R)-2-[(1,9,11-trihydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2R)-2-[(1,9,11-trihydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2R)-2-[(1,9,11-trihydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid is Cc1cc2c(c(O)c1C(=O)N[C@H](C)C(=O)O)-c1cc3c(cc1CC2)C(=O)c1c(O)cc(O)cc1C3=O.
What is the InChIKey of (2R)-2-[(1,9,11-trihydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid?
The InChIKey is IJTPIEDUZGVBCP-LLVKDONJSA-N. The full InChI is InChI=1S/C27H21NO8/c1-10-5-13-4-3-12-6-16-17(23(31)18-7-14(29)8-19(30)22(18)24(16)32)9-15(12)21(13)25(33)20(10)26(34)28-11(2)27(35)36/h5-9,11,29-30,33H,3-4H2,1-2H3,(H,28,34)(H,35,36)/t11-/m1/s1.
What are the key properties of (2R)-2-[(1,9,11-trihydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid?
(2R)-2-[(1,9,11-trihydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid has a molecular weight of 487.46 g/mol, XLogP of 2.86, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1,9,11-trihydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 11799167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).