3-methyl-2-[[2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetyl]amino]butanoic acid

C21H26N2O7 — CID 3716329

IUPAC3-methyl-2-[[2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetyl]amino]butanoic acid
SMILESCCCc1cc(=O)oc2cc(OCC(=O)NCC(=O)NC(C(=O)O)C(C)C)ccc12
InChIInChI=1S/C21H26N2O7/c1-4-5-13-8-19(26)30-16-9-14(6-7-15(13)16)29-11-18(25)22-10-17(24)23-20(12(2)3)21(27)28/h6-9,12,20H,4-5,10-11H2,1-3H3,(H,22,25)(H,23,24)(H,27,28)
InChIKeyXMKHWSPYDQLNOQ-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.47
Rot. Bonds10

About 3-methyl-2-[[2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetyl]amino]butanoic acid

3-methyl-2-[[2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetyl]amino]butanoic acid (PubChem CID 3716329) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-methyl-2-[[2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetyl]amino]butanoic acid
PubChem CID3716329
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Name3-methyl-2-[[2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetyl]amino]butanoic acid
SMILESCCCc1cc(=O)oc2cc(OCC(=O)NCC(=O)NC(C(=O)O)C(C)C)ccc12
InChIInChI=1S/C21H26N2O7/c1-4-5-13-8-19(26)30-16-9-14(6-7-15(13)16)29-11-18(25)22-10-17(24)23-20(12(2)3)21(27)28/h6-9,12,20H,4-5,10-11H2,1-3H3,(H,22,25)(H,23,24)(H,27,28)
InChIKeyXMKHWSPYDQLNOQ-UHFFFAOYSA-N
XLogP1.47
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[[2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]acetyl]amino]propanoic acid
CID 51808687
(2R)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid
CID 92509236
(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid
CID 906552
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-methylbutyl)acetamide
CID 7699702
3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid
CID 3691454
N-(2,6-dimethylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 2196142
N-(3,4-dimethylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 7643484
2-(2-oxo-4-propylchromen-7-yl)oxy-N-(pyridin-3-ylmethyl)acetamide
CID 4906159
N-[(2R)-butan-2-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide
CID 7699693
N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetamide
CID 3449765
N-(3-methylsulfonylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 9353958
2-(2-oxo-4-propylchromen-7-yl)oxy-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 42378552

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetyl]amino]butanoic acid (CID 3716329) is 3-methyl-2-[[2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetyl]amino]butanoic acid is CCCc1cc(=O)oc2cc(OCC(=O)NCC(=O)NC(C(=O)O)C(C)C)ccc12.
What is the InChIKey of 3-methyl-2-[[2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetyl]amino]butanoic acid?
The InChIKey is XMKHWSPYDQLNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7/c1-4-5-13-8-19(26)30-16-9-14(6-7-15(13)16)29-11-18(25)22-10-17(24)23-20(12(2)3)21(27)28/h6-9,12,20H,4-5,10-11H2,1-3H3,(H,22,25)(H,23,24)(H,27,28).
What are the key properties of 3-methyl-2-[[2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetyl]amino]butanoic acid?
3-methyl-2-[[2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetyl]amino]butanoic acid has a molecular weight of 418.45 g/mol, XLogP of 1.47, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 3716329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).