2-[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid

C22H29NO6 — CID 3842138

IUPAC2-[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
SMILESCCCCCCc1c(C)c2ccc(OC(C)C(=O)NC(C)C(=O)O)cc2oc1=O
InChIInChI=1S/C22H29NO6/c1-5-6-7-8-9-18-13(2)17-11-10-16(12-19(17)29-22(18)27)28-15(4)20(24)23-14(3)21(25)26/h10-12,14-15H,5-9H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyXIYMXSVLSYROPW-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.58
Rot. Bonds10

About 2-[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid

2-[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid (PubChem CID 3842138) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
PubChem CID3842138
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name2-[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
SMILESCCCCCCc1c(C)c2ccc(OC(C)C(=O)NC(C)C(=O)O)cc2oc1=O
InChIInChI=1S/C22H29NO6/c1-5-6-7-8-9-18-13(2)17-11-10-16(12-19(17)29-22(18)27)28-15(4)20(24)23-14(3)21(25)26/h10-12,14-15H,5-9H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyXIYMXSVLSYROPW-UHFFFAOYSA-N
XLogP3.58
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.58
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

2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 3723610
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 3645981
(2R)-2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 701615
(2S,3R)-2-[[(2S)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid
CID 6353597
(2R)-2-[2-(4-ethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 135639471
(2R)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoic acid
CID 928071
(2S)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoic acid
CID 7299769
(2S)-2-(4-methyl-2-oxo-3-pentylchromen-7-yl)oxybutanoate
CID 7101778
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
CID 146164206
(2S)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate
CID 7083970
(2R)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate
CID 7083972
3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid
CID 3691454

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid?
The IUPAC name of 2-[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid (CID 3842138) is 2-[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid.
What is the SMILES notation for 2-[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid?
The canonical SMILES for 2-[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid is CCCCCCc1c(C)c2ccc(OC(C)C(=O)NC(C)C(=O)O)cc2oc1=O.
What is the InChIKey of 2-[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid?
The InChIKey is XIYMXSVLSYROPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO6/c1-5-6-7-8-9-18-13(2)17-11-10-16(12-19(17)29-22(18)27)28-15(4)20(24)23-14(3)21(25)26/h10-12,14-15H,5-9H2,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 2-[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid?
2-[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid has a molecular weight of 403.48 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid is sourced from PubChem (CID 3842138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).