2-[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoylamino]propanoic acid

C20H23NO6 — CID 3849548

IUPAC2-[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoylamino]propanoic acid
SMILESCc1c(OC(C)C(=O)NC(C)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C20H23NO6/c1-10-16(26-12(3)18(22)21-11(2)19(23)24)9-8-14-13-6-4-5-7-15(13)20(25)27-17(10)14/h8-9,11-12H,4-7H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyXGERTZRNQOBHEX-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.34
Rot. Bonds5

About 2-[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoylamino]propanoic acid

2-[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoylamino]propanoic acid (PubChem CID 3849548) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoylamino]propanoic acid
PubChem CID3849548
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name2-[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoylamino]propanoic acid
SMILESCc1c(OC(C)C(=O)NC(C)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C20H23NO6/c1-10-16(26-12(3)18(22)21-11(2)19(23)24)9-8-14-13-6-4-5-7-15(13)20(25)27-17(10)14/h8-9,11-12H,4-7H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyXGERTZRNQOBHEX-UHFFFAOYSA-N
XLogP2.34
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.34
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

(2S)-2-[[(2R)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propanoic acid
CID 11963701
N-(3-hydroxypropyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
CID 4904032
(2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
CID 2055071
N-cyclobutyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide
CID 171385732
2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 3723610
4-methyl-3-propan-2-yloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2274082
2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(oxan-4-yl)propanamide
CID 171386902
N-[2-(2-hydroxyethyl)phenyl]-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide
CID 171911013
2-methylpropyl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
CID 7085288
2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 171911455
(2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)propanamide
CID 7553919
N-[(6-methoxy-3-pyridinyl)methyl]-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide
CID 171915363

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoylamino]propanoic acid?
The IUPAC name of 2-[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoylamino]propanoic acid (CID 3849548) is 2-[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoylamino]propanoic acid.
What is the SMILES notation for 2-[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoylamino]propanoic acid?
The canonical SMILES for 2-[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoylamino]propanoic acid is Cc1c(OC(C)C(=O)NC(C)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3.
What is the InChIKey of 2-[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoylamino]propanoic acid?
The InChIKey is XGERTZRNQOBHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6/c1-10-16(26-12(3)18(22)21-11(2)19(23)24)9-8-14-13-6-4-5-7-15(13)20(25)27-17(10)14/h8-9,11-12H,4-7H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 2-[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoylamino]propanoic acid?
2-[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoylamino]propanoic acid has a molecular weight of 373.41 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoylamino]propanoic acid is sourced from PubChem (CID 3849548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).