2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoic acid

C16H23NO3S — CID 3863750

IUPAC2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-16(2,3)12-7-5-11(6-8-12)14(18)17-13(15(19)20)9-10-21-4/h5-8,13H,9-10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyOMVWMIUSYMYXOJ-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.92
Rot. Bonds6

About 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoic acid

2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 3863750) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID3863750
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-16(2,3)12-7-5-11(6-8-12)14(18)17-13(15(19)20)9-10-21-4/h5-8,13H,9-10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyOMVWMIUSYMYXOJ-UHFFFAOYSA-N
XLogP2.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'misc_aminoacid_A(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 3863750) is 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is OMVWMIUSYMYXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-16(2,3)12-7-5-11(6-8-12)14(18)17-13(15(19)20)9-10-21-4/h5-8,13H,9-10H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 309.43 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 3863750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).