3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid

C21H27NO6 — CID 3691454

IUPAC3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid
SMILESCCCc1cc(=O)oc2cc(OC(C)C(=O)NC(C(=O)O)C(C)CC)ccc12
InChIInChI=1S/C21H27NO6/c1-5-7-14-10-18(23)28-17-11-15(8-9-16(14)17)27-13(4)20(24)22-19(21(25)26)12(3)6-2/h8-13,19H,5-7H2,1-4H3,(H,22,24)(H,25,26)
InChIKeySVKUVJVFUWNETR-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.13
Rot. Bonds9

About 3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid

3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid (PubChem CID 3691454) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is 3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid
PubChem CID3691454
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid
SMILESCCCc1cc(=O)oc2cc(OC(C)C(=O)NC(C(=O)O)C(C)CC)ccc12
InChIInChI=1S/C21H27NO6/c1-5-7-14-10-18(23)28-17-11-15(8-9-16(14)17)27-13(4)20(24)22-19(21(25)26)12(3)6-2/h8-13,19H,5-7H2,1-4H3,(H,22,24)(H,25,26)
InChIKeySVKUVJVFUWNETR-UHFFFAOYSA-N
XLogP3.13
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.13
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,3R)-2-[[(2S)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid
CID 6353597
4-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]butanoic acid
CID 5106328
7-(3-oxobutan-2-yloxy)-4-propylchromen-2-one
CID 3729942
7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
CID 701574
(2R)-2-[2-(4-ethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 135639471
N-(2-hydroxy-2-phenylethyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide
CID 4909987
(2S,3R)-2-[[(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid
CID 42235156
5-(diaminomethylideneamino)-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid
CID 3607683
2-(2-oxo-4-propylchromen-7-yl)oxy-N-(2-propan-2-ylphenyl)propanamide
CID 46633778
(2R)-3-methyl-2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]butanoic acid
CID 928635
(2R)-N-(3-acetylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide
CID 30580970
(2R,3S)-3-methyl-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]pentanoate
CID 7076845

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid?
The IUPAC name of 3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid (CID 3691454) is 3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid is CCCc1cc(=O)oc2cc(OC(C)C(=O)NC(C(=O)O)C(C)CC)ccc12.
What is the InChIKey of 3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid?
The InChIKey is SVKUVJVFUWNETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6/c1-5-7-14-10-18(23)28-17-11-15(8-9-16(14)17)27-13(4)20(24)22-19(21(25)26)12(3)6-2/h8-13,19H,5-7H2,1-4H3,(H,22,24)(H,25,26).
What are the key properties of 3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid?
3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid has a molecular weight of 389.45 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid is sourced from PubChem (CID 3691454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).