4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid

C15H21NO8S — CID 21402561

IUPAC4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid
SMILESCOc1cc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C15H21NO8S/c1-22-11-7-9(8-12(23-2)13(11)24-3)14(17)16-10(15(18)19)5-6-25(4,20)21/h7-8,10H,5-6H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyJFJBPKZGCUZRDC-UHFFFAOYSA-N
MW375.40 g/mol
LogP0.33
Rot. Bonds9

About 4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid

4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid (PubChem CID 21402561) has the molecular formula C15H21NO8S and a molecular weight of 375.40 g/mol. Its IUPAC name is 4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid
PubChem CID21402561
Molecular FormulaC15H21NO8S
Molecular Weight375.40 g/mol
Exact Mass375.10
IUPAC Name4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid
SMILESCOc1cc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C15H21NO8S/c1-22-11-7-9(8-12(23-2)13(11)24-3)14(17)16-10(15(18)19)5-6-25(4,20)21/h7-8,10H,5-6H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyJFJBPKZGCUZRDC-UHFFFAOYSA-N
XLogP0.33
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 16772294
2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43098910
2-[(3,5-dimethoxy-4-methylbenzoyl)amino]pentanoic acid
CID 43630471
(2R)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid
CID 80748225
(2S)-2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]hexanoic acid
CID 120614500
2-[(3,5-dichloro-4-methoxybenzoyl)amino]pentanoic acid
CID 43631004
2-(furan-3-carbonylamino)-4-methylsulfonylbutanoic acid
CID 18073178
5-(4-methoxybenzoyl)sulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 21402536
2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 63188532
N-(4-bromobutan-2-yl)-3,4,5-trimethoxybenzamide
CID 83178838
(2S)-2-[(4-hydroxy-3,5-dimethoxybenzoyl)amino]butanedioic acid
CID 100914230
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 107822287

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid (CID 21402561) is 4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid is COc1cc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)cc(OC)c1OC.
What is the InChIKey of 4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid?
The InChIKey is JFJBPKZGCUZRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO8S/c1-22-11-7-9(8-12(23-2)13(11)24-3)14(17)16-10(15(18)19)5-6-25(4,20)21/h7-8,10H,5-6H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid?
4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid has a molecular weight of 375.40 g/mol, XLogP of 0.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid is sourced from PubChem (CID 21402561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).