4-methylsulfanyl-2-[(3-methylsulfonylbenzoyl)amino]butanoic acid

C13H17NO5S2 — CID 16775958

IUPAC4-methylsulfanyl-2-[(3-methylsulfonylbenzoyl)amino]butanoic acid
SMILESCSCCC(NC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C13H17NO5S2/c1-20-7-6-11(13(16)17)14-12(15)9-4-3-5-10(8-9)21(2,18)19/h3-5,8,11H,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyAQWZCIOPKZARHV-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.03
Rot. Bonds7

About 4-methylsulfanyl-2-[(3-methylsulfonylbenzoyl)amino]butanoic acid

4-methylsulfanyl-2-[(3-methylsulfonylbenzoyl)amino]butanoic acid (PubChem CID 16775958) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(3-methylsulfonylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(3-methylsulfonylbenzoyl)amino]butanoic acid
PubChem CID16775958
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC Name4-methylsulfanyl-2-[(3-methylsulfonylbenzoyl)amino]butanoic acid
SMILESCSCCC(NC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C13H17NO5S2/c1-20-7-6-11(13(16)17)14-12(15)9-4-3-5-10(8-9)21(2,18)19/h3-5,8,11H,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyAQWZCIOPKZARHV-UHFFFAOYSA-N
XLogP1.03
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methylsulfanyl-2-[(3-propoxybenzoyl)amino]butanoic acid
CID 62032424
(2S)-3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 61173413
2-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 80537996
3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 16774130
N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methylsulfonylbenzamide
CID 61120898
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462
2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61157151
(2R)-2-[[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 129407665
2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 114019590
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282515
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282517
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43084945

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(3-methylsulfonylbenzoyl)amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[(3-methylsulfonylbenzoyl)amino]butanoic acid (CID 16775958) is 4-methylsulfanyl-2-[(3-methylsulfonylbenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[(3-methylsulfonylbenzoyl)amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[(3-methylsulfonylbenzoyl)amino]butanoic acid is CSCCC(NC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[(3-methylsulfonylbenzoyl)amino]butanoic acid?
The InChIKey is AQWZCIOPKZARHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-20-7-6-11(13(16)17)14-12(15)9-4-3-5-10(8-9)21(2,18)19/h3-5,8,11H,6-7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-methylsulfanyl-2-[(3-methylsulfonylbenzoyl)amino]butanoic acid?
4-methylsulfanyl-2-[(3-methylsulfonylbenzoyl)amino]butanoic acid has a molecular weight of 331.42 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(3-methylsulfonylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 16775958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).