3-methyl-2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]butanoic acid

C21H27NO6 — CID 71949437

IUPAC3-methyl-2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]butanoic acid
SMILESCCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NC(C(=O)O)C(C)C)c12
InChIInChI=1S/C21H27NO6/c1-6-7-14-10-17(23)28-16-9-12(4)8-15(18(14)16)27-13(5)20(24)22-19(11(2)3)21(25)26/h8-11,13,19H,6-7H2,1-5H3,(H,22,24)(H,25,26)
InChIKeyHAAZHXBVIWPKPW-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.05
Rot. Bonds8

About 3-methyl-2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]butanoic acid

3-methyl-2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]butanoic acid (PubChem CID 71949437) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is 3-methyl-2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]butanoic acid
PubChem CID71949437
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name3-methyl-2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]butanoic acid
SMILESCCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NC(C(=O)O)C(C)C)c12
InChIInChI=1S/C21H27NO6/c1-6-7-14-10-17(23)28-16-9-12(4)8-15(18(14)16)27-13(5)20(24)22-19(11(2)3)21(25)26/h8-11,13,19H,6-7H2,1-5H3,(H,22,24)(H,25,26)
InChIKeyHAAZHXBVIWPKPW-UHFFFAOYSA-N
XLogP3.05
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]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

2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]propanoic acid
CID 3664519
7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
CID 933118
N-(2-hydroxy-2-phenylethyl)-2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanamide
CID 4911162
(2S)-3-methyl-2-[[(2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoyl]amino]butanoic acid
CID 42235190
4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one
CID 701525
3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid
CID 3691454
2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxyacetic acid
CID 662287
5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 171386494
(2S,3R)-2-[[(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid
CID 42235156
(4-ethyl-7-methyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 3788887
7-hydroxy-5-(3-methylbut-3-en-2-yloxy)-4-propylchromen-2-one
CID 154723125
ethyl (2S)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxypropanoate
CID 982342

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]butanoic acid (CID 71949437) is 3-methyl-2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]butanoic acid is CCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NC(C(=O)O)C(C)C)c12.
What is the InChIKey of 3-methyl-2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]butanoic acid?
The InChIKey is HAAZHXBVIWPKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6/c1-6-7-14-10-17(23)28-16-9-12(4)8-15(18(14)16)27-13(5)20(24)22-19(11(2)3)21(25)26/h8-11,13,19H,6-7H2,1-5H3,(H,22,24)(H,25,26).
What are the key properties of 3-methyl-2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]butanoic acid?
3-methyl-2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]butanoic acid has a molecular weight of 389.45 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]butanoic acid is sourced from PubChem (CID 71949437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).