3-[(9,10-dioxoanthracene-2-carbonyl)amino]propanoic acid

C18H13NO5 — CID 72725647

IUPAC3-[(9,10-dioxoanthracene-2-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H13NO5/c20-15(21)7-8-19-18(24)10-5-6-13-14(9-10)17(23)12-4-2-1-3-11(12)16(13)22/h1-6,9H,7-8H2,(H,19,24)(H,20,21)
InChIKeyWOFMMJHEBMTVIQ-UHFFFAOYSA-N
MW323.30 g/mol
LogP1.67
Rot. Bonds4

About 3-[(9,10-dioxoanthracene-2-carbonyl)amino]propanoic acid

3-[(9,10-dioxoanthracene-2-carbonyl)amino]propanoic acid (PubChem CID 72725647) has the molecular formula C18H13NO5 and a molecular weight of 323.30 g/mol. Its IUPAC name is 3-[(9,10-dioxoanthracene-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(9,10-dioxoanthracene-2-carbonyl)amino]propanoic acid
PubChem CID72725647
Molecular FormulaC18H13NO5
Molecular Weight323.30 g/mol
Exact Mass323.08
IUPAC Name3-[(9,10-dioxoanthracene-2-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H13NO5/c20-15(21)7-8-19-18(24)10-5-6-13-14(9-10)17(23)12-4-2-1-3-11(12)16(13)22/h1-6,9H,7-8H2,(H,19,24)(H,20,21)
InChIKeyWOFMMJHEBMTVIQ-UHFFFAOYSA-N
XLogP1.67
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-[(9,10-dioxoanthracene-2-carbonyl)amino]acetic acid
CID 10380616
N-ethyl-9,10-dioxoanthracene-2-carboxamide
CID 102014872
N-[3-[3-[(2-aminoacetyl)amino]propanoylamino]propyl]-9,10-dioxoanthracene-2-carboxamide
CID 102392578
9,10-dioxo-N-prop-2-enylanthracene-2-carboxamide
CID 122602735
N-[9-(4-aminobutylamino)nonyl]-9,10-dioxoanthracene-2-carboxamide
CID 148523711
tert-butyl 4-[(9,10-dioxoanthracene-2-carbonyl)amino]butanoate
CID 159141473
9-oxo-N-(2-thiophen-2-ylethyl)fluorene-2-carboxamide
CID 16612942
N-naphthalen-1-yl-9,10-dioxoanthracene-2-carboxamide
CID 102214638
ethyl 7-[(9-oxofluorene-2-carbonyl)amino]heptanoate
CID 60521776
9-oxo-N-(3-piperidin-1-ylpropyl)fluorene-2-carboxamide
CID 25467153
(4S)-5-(hexylamino)-5-oxo-4-[(9-oxofluorene-2-carbonyl)amino]pentanoic acid
CID 68703753
tert-butyl N-[2-[(10-methylidene-9-oxoanthracene-2-carbonyl)amino]ethyl]carbamate
CID 91508010

Frequently Asked Questions

What is the IUPAC name of 3-[(9,10-dioxoanthracene-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(9,10-dioxoanthracene-2-carbonyl)amino]propanoic acid (CID 72725647) is 3-[(9,10-dioxoanthracene-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(9,10-dioxoanthracene-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(9,10-dioxoanthracene-2-carbonyl)amino]propanoic acid is O=C(O)CCNC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-[(9,10-dioxoanthracene-2-carbonyl)amino]propanoic acid?
The InChIKey is WOFMMJHEBMTVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO5/c20-15(21)7-8-19-18(24)10-5-6-13-14(9-10)17(23)12-4-2-1-3-11(12)16(13)22/h1-6,9H,7-8H2,(H,19,24)(H,20,21).
What are the key properties of 3-[(9,10-dioxoanthracene-2-carbonyl)amino]propanoic acid?
3-[(9,10-dioxoanthracene-2-carbonyl)amino]propanoic acid has a molecular weight of 323.30 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9,10-dioxoanthracene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 72725647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).