3-[tert-butyl-(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid

C16H23NO3S — CID 60825144

IUPAC3-[tert-butyl-(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
SMILESCSc1ccc(C)c(C(=O)N(CCC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C16H23NO3S/c1-11-6-7-12(21-5)10-13(11)15(20)17(16(2,3)4)9-8-14(18)19/h6-7,10H,8-9H2,1-5H3,(H,18,19)
InChIKeyAVRBEJUZIHUXFF-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.43
Rot. Bonds5

About 3-[tert-butyl-(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid

3-[tert-butyl-(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid (PubChem CID 60825144) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-[tert-butyl-(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
PubChem CID60825144
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name3-[tert-butyl-(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
SMILESCSc1ccc(C)c(C(=O)N(CCC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C16H23NO3S/c1-11-6-7-12(21-5)10-13(11)15(20)17(16(2,3)4)9-8-14(18)19/h6-7,10H,8-9H2,1-5H3,(H,18,19)
InChIKeyAVRBEJUZIHUXFF-UHFFFAOYSA-N
XLogP3.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[tert-butyl-(2-chloro-5-methylsulfanylbenzoyl)amino]propanoic acid
CID 60826969
3-[tert-butyl-(5-chloro-2-methylbenzoyl)amino]propanoic acid
CID 82880950
3-[tert-butyl-(4-methylsulfanylbenzoyl)amino]propanoic acid
CID 60825288
3-[tert-butyl-(2,3-dimethylbenzoyl)amino]propanoic acid
CID 60826033
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-methylsulfanylbenzamide
CID 65110031
3-[tert-butyl-(2-chloro-4-methylbenzoyl)amino]propanoic acid
CID 106860500
3-[(3-bromo-4-methylbenzoyl)-tert-butylamino]propanoic acid
CID 81470318
2-[2-(dimethylamino)ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetic acid
CID 103802836
3-[tert-butyl-(2-hydroxybenzoyl)amino]propanoic acid
CID 54926194
3-[tert-butyl-(2,4-dihydroxybenzoyl)amino]propanoic acid
CID 60825742
3-[ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoic acid
CID 62827068
2-methyl-2-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
CID 61261706

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid (CID 60825144) is 3-[tert-butyl-(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid is CSc1ccc(C)c(C(=O)N(CCC(=O)O)C(C)(C)C)c1.
What is the InChIKey of 3-[tert-butyl-(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid?
The InChIKey is AVRBEJUZIHUXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-11-6-7-12(21-5)10-13(11)15(20)17(16(2,3)4)9-8-14(18)19/h6-7,10H,8-9H2,1-5H3,(H,18,19).
What are the key properties of 3-[tert-butyl-(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid?
3-[tert-butyl-(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid has a molecular weight of 309.43 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 60825144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).