2,2,3-trimethyl-3-[(4-methylsulfanylbenzoyl)amino]butanoic acid

C15H21NO3S — CID 65261885

IUPAC2,2,3-trimethyl-3-[(4-methylsulfanylbenzoyl)amino]butanoic acid
SMILESCSc1ccc(C(=O)NC(C)(C)C(C)(C)C(=O)O)cc1
InChIInChI=1S/C15H21NO3S/c1-14(2,13(18)19)15(3,4)16-12(17)10-6-8-11(20-5)9-7-10/h6-9H,1-5H3,(H,16,17)(H,18,19)
InChIKeyNYRRQNGUCWZCBU-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.03
Rot. Bonds5

About 2,2,3-trimethyl-3-[(4-methylsulfanylbenzoyl)amino]butanoic acid

2,2,3-trimethyl-3-[(4-methylsulfanylbenzoyl)amino]butanoic acid (PubChem CID 65261885) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-[(4-methylsulfanylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-[(4-methylsulfanylbenzoyl)amino]butanoic acid
PubChem CID65261885
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2,2,3-trimethyl-3-[(4-methylsulfanylbenzoyl)amino]butanoic acid
SMILESCSc1ccc(C(=O)NC(C)(C)C(C)(C)C(=O)O)cc1
InChIInChI=1S/C15H21NO3S/c1-14(2,13(18)19)15(3,4)16-12(17)10-6-8-11(20-5)9-7-10/h6-9H,1-5H3,(H,16,17)(H,18,19)
InChIKeyNYRRQNGUCWZCBU-UHFFFAOYSA-N
XLogP3.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,3-trimethyl-3-[(4-methylbenzoyl)amino]butanoic acid
CID 65261439
3-benzamido-2,2,3-trimethylbutanoic acid
CID 65261450
N-(2-cyanopropan-2-yl)-4-methylsulfanylbenzamide
CID 112731227
3-[(3-bromo-4-methylbenzoyl)amino]-2,2,3-trimethylbutanoic acid
CID 81362189
(2R)-3,3-dimethyl-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 93054892
3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2,2,3-trimethylbutanoic acid
CID 65261387
N-(3-cyanopentan-3-yl)-4-methylsulfanylbenzamide
CID 79215618
N-(1-amino-2,4-dimethylpentan-2-yl)-4-methylsulfanylbenzamide;hydrochloride
CID 119597507
3-[(2-chloropyridine-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid
CID 113263258
2-[[2-[(4-methylsulfanylbenzoyl)amino]acetyl]amino]acetic acid
CID 43387687
2-[(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 45122380
4-methylsulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78791752

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-[(4-methylsulfanylbenzoyl)amino]butanoic acid?
The IUPAC name of 2,2,3-trimethyl-3-[(4-methylsulfanylbenzoyl)amino]butanoic acid (CID 65261885) is 2,2,3-trimethyl-3-[(4-methylsulfanylbenzoyl)amino]butanoic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-[(4-methylsulfanylbenzoyl)amino]butanoic acid?
The canonical SMILES for 2,2,3-trimethyl-3-[(4-methylsulfanylbenzoyl)amino]butanoic acid is CSc1ccc(C(=O)NC(C)(C)C(C)(C)C(=O)O)cc1.
What is the InChIKey of 2,2,3-trimethyl-3-[(4-methylsulfanylbenzoyl)amino]butanoic acid?
The InChIKey is NYRRQNGUCWZCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-14(2,13(18)19)15(3,4)16-12(17)10-6-8-11(20-5)9-7-10/h6-9H,1-5H3,(H,16,17)(H,18,19).
What are the key properties of 2,2,3-trimethyl-3-[(4-methylsulfanylbenzoyl)amino]butanoic acid?
2,2,3-trimethyl-3-[(4-methylsulfanylbenzoyl)amino]butanoic acid has a molecular weight of 295.40 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-[(4-methylsulfanylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 65261885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).