3-[tert-butyl-(4-methylsulfanylbenzoyl)amino]propanoic acid

C15H21NO3S — CID 60825288

IUPAC3-[tert-butyl-(4-methylsulfanylbenzoyl)amino]propanoic acid
SMILESCSc1ccc(C(=O)N(CCC(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C15H21NO3S/c1-15(2,3)16(10-9-13(17)18)14(19)11-5-7-12(20-4)8-6-11/h5-8H,9-10H2,1-4H3,(H,17,18)
InChIKeyNCNSNSDMIRUKSS-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.12
Rot. Bonds5

About 3-[tert-butyl-(4-methylsulfanylbenzoyl)amino]propanoic acid

3-[tert-butyl-(4-methylsulfanylbenzoyl)amino]propanoic acid (PubChem CID 60825288) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-[tert-butyl-(4-methylsulfanylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-(4-methylsulfanylbenzoyl)amino]propanoic acid
PubChem CID60825288
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name3-[tert-butyl-(4-methylsulfanylbenzoyl)amino]propanoic acid
SMILESCSc1ccc(C(=O)N(CCC(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C15H21NO3S/c1-15(2,3)16(10-9-13(17)18)14(19)11-5-7-12(20-4)8-6-11/h5-8H,9-10H2,1-4H3,(H,17,18)
InChIKeyNCNSNSDMIRUKSS-UHFFFAOYSA-N
XLogP3.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[tert-butyl-(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
CID 60825144
3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid
CID 60989458
3-[tert-butyl-(2-chloro-5-methylsulfanylbenzoyl)amino]propanoic acid
CID 60826969
3-[(3-bromo-4-methylbenzoyl)-tert-butylamino]propanoic acid
CID 81470318
3-[(6-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid
CID 66464230
3-[tert-butyl-(2-hydroxybenzoyl)amino]propanoic acid
CID 54926194
2-[cyclopropyl-(4-methylsulfanylbenzoyl)amino]acetic acid
CID 54946184
N-(2-hydroxy-2-methylpropyl)-N-methyl-4-methylsulfanylbenzamide
CID 79384071
3-[(5-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid
CID 60826040
3-[(3-bromo-5-chlorobenzoyl)-tert-butylamino]propanoic acid
CID 107937782
4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid
CID 23005244
3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
CID 116918376

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-(4-methylsulfanylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-(4-methylsulfanylbenzoyl)amino]propanoic acid (CID 60825288) is 3-[tert-butyl-(4-methylsulfanylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-(4-methylsulfanylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-(4-methylsulfanylbenzoyl)amino]propanoic acid is CSc1ccc(C(=O)N(CCC(=O)O)C(C)(C)C)cc1.
What is the InChIKey of 3-[tert-butyl-(4-methylsulfanylbenzoyl)amino]propanoic acid?
The InChIKey is NCNSNSDMIRUKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-15(2,3)16(10-9-13(17)18)14(19)11-5-7-12(20-4)8-6-11/h5-8H,9-10H2,1-4H3,(H,17,18).
What are the key properties of 3-[tert-butyl-(4-methylsulfanylbenzoyl)amino]propanoic acid?
3-[tert-butyl-(4-methylsulfanylbenzoyl)amino]propanoic acid has a molecular weight of 295.40 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-(4-methylsulfanylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 60825288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).