2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

C33H39NO8S — CID 20623444

IUPAC2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCCCCc1cc2c(cc1COCc1ccc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)c(-c3ccccc3C)c1)OCCO2
InChIInChI=1S/C33H39NO8S/c1-4-5-9-24-18-30-31(42-15-14-41-30)19-25(24)21-40-20-23-11-12-27(28(17-23)26-10-7-6-8-22(26)2)32(35)34-29(33(36)37)13-16-43(3,38)39/h6-8,10-12,17-19,29H,4-5,9,13-16,20-21H2,1-3H3,(H,34,35)(H,36,37)
InChIKeyYGLVUANBURBXNX-UHFFFAOYSA-N
MW609.74 g/mol
LogP5.11
Rot. Bonds14

About 2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 20623444) has the molecular formula C33H39NO8S and a molecular weight of 609.74 g/mol. Its IUPAC name is 2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID20623444
Molecular FormulaC33H39NO8S
Molecular Weight609.74 g/mol
Exact Mass609.24
IUPAC Name2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCCCCc1cc2c(cc1COCc1ccc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)c(-c3ccccc3C)c1)OCCO2
InChIInChI=1S/C33H39NO8S/c1-4-5-9-24-18-30-31(42-15-14-41-30)19-25(24)21-40-20-23-11-12-27(28(17-23)26-10-7-6-8-22(26)2)32(35)34-29(33(36)37)13-16-43(3,38)39/h6-8,10-12,17-19,29H,4-5,9,13-16,20-21H2,1-3H3,(H,34,35)(H,36,37)
InChIKeyYGLVUANBURBXNX-UHFFFAOYSA-N
XLogP5.11
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.74
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic 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

3-[2-({[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-methylbutyl]amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017116
(S)-4-Methylsulfanyl-2-[(5-phenoxymethyl-biphenyl-2-carbonyl)-amino]-butyric acid
CID 44266949
methyl (2S)-2-[[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 44555353
methyl (2S)-2-[[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 46882945
methyl (2S)-2-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 46882967
methyl (2S)-2-[[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-(2-methoxyphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 46882968
methyl (2S)-2-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-(2-methoxyphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 46882982
methyl (2S)-2-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 46883061
methyl (2S)-2-[[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-(2-methoxyphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 46883062
methyl (2S)-2-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-(2-methoxyphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 46883063
2-Benzamido-3-[6-[(4-methoxyphenyl)methoxy]naphthalen-2-yl]propanoic acid
CID 54768305
(2S)-2-[[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-2-naphthalen-1-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 90680667

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (CID 20623444) is 2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is CCCCc1cc2c(cc1COCc1ccc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)c(-c3ccccc3C)c1)OCCO2.
What is the InChIKey of 2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is YGLVUANBURBXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO8S/c1-4-5-9-24-18-30-31(42-15-14-41-30)19-25(24)21-40-20-23-11-12-27(28(17-23)26-10-7-6-8-22(26)2)32(35)34-29(33(36)37)13-16-43(3,38)39/h6-8,10-12,17-19,29H,4-5,9,13-16,20-21H2,1-3H3,(H,34,35)(H,36,37).
What are the key properties of 2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 609.74 g/mol, XLogP of 5.11, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 20623444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).