3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid

C18H19NO6 — CID 3798614

IUPAC3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid
SMILESCC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)NCCC(=O)O
InChIInChI=1S/C18H19NO6/c1-10(17(22)19-8-7-16(20)21)24-11-5-6-13-12-3-2-4-14(12)18(23)25-15(13)9-11/h5-6,9-10H,2-4,7-8H2,1H3,(H,19,22)(H,20,21)
InChIKeyLLMHRAJSPUDVEF-UHFFFAOYSA-N
MW345.35 g/mol
LogP1.64
Rot. Bonds6

About 3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid

3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid (PubChem CID 3798614) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is 3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid
PubChem CID3798614
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid
SMILESCC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)NCCC(=O)O
InChIInChI=1S/C18H19NO6/c1-10(17(22)19-8-7-16(20)21)24-11-5-6-13-12-3-2-4-14(12)18(23)25-15(13)9-11/h5-6,9-10H,2-4,7-8H2,1H3,(H,19,22)(H,20,21)
InChIKeyLLMHRAJSPUDVEF-UHFFFAOYSA-N
XLogP1.64
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]butanoic acid
CID 3812431
N-[3-(dimethylamino)propyl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
CID 4904178
2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)propanamide
CID 4974634
2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid
CID 23856862
(2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide
CID 7596370
[(2R)-butan-2-yl] (2S)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
CID 7085278
(2S,3R)-3-methyl-2-[[(2R)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoyl]amino]pentanoate
CID 6569031
4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid
CID 20991440
(2S)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-2-phenylacetic acid
CID 705666
N-(2-methyltriazol-4-yl)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
CID 171386502
N-[1-(2-hydroxyethyl)piperidin-4-yl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
CID 171913376
4-[[(2S)-2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]pentanoyl]amino]butanoic acid
CID 42235459

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid?
The IUPAC name of 3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid (CID 3798614) is 3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid.
What is the SMILES notation for 3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid?
The canonical SMILES for 3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid is CC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid?
The InChIKey is LLMHRAJSPUDVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c1-10(17(22)19-8-7-16(20)21)24-11-5-6-13-12-3-2-4-14(12)18(23)25-15(13)9-11/h5-6,9-10H,2-4,7-8H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid?
3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid has a molecular weight of 345.35 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid is sourced from PubChem (CID 3798614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).