4-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]butanoic acid

C19H23NO6 — CID 5106328

IUPAC4-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]butanoic acid
SMILESCCCc1cc(=O)oc2cc(OC(C)C(=O)NCCCC(=O)O)ccc12
InChIInChI=1S/C19H23NO6/c1-3-5-13-10-18(23)26-16-11-14(7-8-15(13)16)25-12(2)19(24)20-9-4-6-17(21)22/h7-8,10-12H,3-6,9H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyBYRZUFLAIAGTSN-UHFFFAOYSA-N
MW361.39 g/mol
LogP2.49
Rot. Bonds9

About 4-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]butanoic acid

4-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]butanoic acid (PubChem CID 5106328) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is 4-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]butanoic acid
PubChem CID5106328
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name4-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]butanoic acid
SMILESCCCc1cc(=O)oc2cc(OC(C)C(=O)NCCCC(=O)O)ccc12
InChIInChI=1S/C19H23NO6/c1-3-5-13-10-18(23)26-16-11-14(7-8-15(13)16)25-12(2)19(24)20-9-4-6-17(21)22/h7-8,10-12H,3-6,9H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyBYRZUFLAIAGTSN-UHFFFAOYSA-N
XLogP2.49
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-2-phenylethyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide
CID 4909987
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)propanamide
CID 4906505
3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid
CID 3691454
7-(3-oxobutan-2-yloxy)-4-propylchromen-2-one
CID 3729942
7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
CID 701574
(2S)-N-(3-imidazol-1-ylpropyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide
CID 40512472
(2R)-2-(2-oxo-4-propylchromen-7-yl)oxy-N-(pyridin-2-ylmethyl)propanamide
CID 7596376
(2R)-2-[2-(4-ethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 135639471
2-(2-oxo-4-propylchromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide
CID 4904334
2-(2-oxo-4-propylchromen-7-yl)oxy-N-(2-propan-2-ylphenyl)propanamide
CID 46633778
4-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]butanoic acid
CID 3812431
2-[[(2R)-2-(4-ethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate
CID 6953924

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]butanoic acid?
The IUPAC name of 4-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]butanoic acid (CID 5106328) is 4-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]butanoic acid.
What is the SMILES notation for 4-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]butanoic acid?
The canonical SMILES for 4-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]butanoic acid is CCCc1cc(=O)oc2cc(OC(C)C(=O)NCCCC(=O)O)ccc12.
What is the InChIKey of 4-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]butanoic acid?
The InChIKey is BYRZUFLAIAGTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6/c1-3-5-13-10-18(23)26-16-11-14(7-8-15(13)16)25-12(2)19(24)20-9-4-6-17(21)22/h7-8,10-12H,3-6,9H2,1-2H3,(H,20,24)(H,21,22).
What are the key properties of 4-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]butanoic acid?
4-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]butanoic acid has a molecular weight of 361.39 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]butanoic acid is sourced from PubChem (CID 5106328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).