4-(5-tert-butyl-2-methylanilino)-3-hydroxybutanoic acid

C15H23NO3 — CID 115122843

IUPAC4-(5-tert-butyl-2-methylanilino)-3-hydroxybutanoic acid
SMILESCc1ccc(C(C)(C)C)cc1NCC(O)CC(=O)O
InChIInChI=1S/C15H23NO3/c1-10-5-6-11(15(2,3)4)7-13(10)16-9-12(17)8-14(18)19/h5-7,12,16-17H,8-9H2,1-4H3,(H,18,19)
InChIKeyNNWCVGXABFFMIU-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.54
Rot. Bonds5

About 4-(5-tert-butyl-2-methylanilino)-3-hydroxybutanoic acid

4-(5-tert-butyl-2-methylanilino)-3-hydroxybutanoic acid (PubChem CID 115122843) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 4-(5-tert-butyl-2-methylanilino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(5-tert-butyl-2-methylanilino)-3-hydroxybutanoic acid
PubChem CID115122843
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name4-(5-tert-butyl-2-methylanilino)-3-hydroxybutanoic acid
SMILESCc1ccc(C(C)(C)C)cc1NCC(O)CC(=O)O
InChIInChI=1S/C15H23NO3/c1-10-5-6-11(15(2,3)4)7-13(10)16-9-12(17)8-14(18)19/h5-7,12,16-17H,8-9H2,1-4H3,(H,18,19)
InChIKeyNNWCVGXABFFMIU-UHFFFAOYSA-N
XLogP2.54
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-tert-butyl-2-methylanilino)-3-methylbutanoic acid
CID 115219692
5-(5-tert-butyl-2-methylanilino)pentanoic acid
CID 115218859
4-(2-chloro-4-methylanilino)-3-hydroxybutanoic acid
CID 103236425
(2S)-1-[2-methyl-5-(trifluoromethyl)anilino]propan-2-ol
CID 106932273
1-[2-methyl-5-(trifluoromethyl)anilino]propan-2-ol
CID 66479358
2-(5-tert-butyl-2-methylanilino)ethanol
CID 82492429
2-[(5-tert-butyl-2-methylphenyl)carbamoylamino]acetic acid
CID 82501431
4-(5-tert-butyl-2-methylanilino)butan-1-ol
CID 115217347
3-[2-methyl-5-(trifluoromethyl)anilino]butanoic acid
CID 66480950
4-methyl-3-(2-methylpropylamino)benzoic acid
CID 43727455
4-(2-bromo-4,6-dimethylanilino)-3-hydroxybutanoic acid
CID 103259284
3-methyl-4-(2-methyl-5-nitroanilino)butanoic acid
CID 81065260

Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-2-methylanilino)-3-hydroxybutanoic acid?
The IUPAC name of 4-(5-tert-butyl-2-methylanilino)-3-hydroxybutanoic acid (CID 115122843) is 4-(5-tert-butyl-2-methylanilino)-3-hydroxybutanoic acid.
What is the SMILES notation for 4-(5-tert-butyl-2-methylanilino)-3-hydroxybutanoic acid?
The canonical SMILES for 4-(5-tert-butyl-2-methylanilino)-3-hydroxybutanoic acid is Cc1ccc(C(C)(C)C)cc1NCC(O)CC(=O)O.
What is the InChIKey of 4-(5-tert-butyl-2-methylanilino)-3-hydroxybutanoic acid?
The InChIKey is NNWCVGXABFFMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10-5-6-11(15(2,3)4)7-13(10)16-9-12(17)8-14(18)19/h5-7,12,16-17H,8-9H2,1-4H3,(H,18,19).
What are the key properties of 4-(5-tert-butyl-2-methylanilino)-3-hydroxybutanoic acid?
4-(5-tert-butyl-2-methylanilino)-3-hydroxybutanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-2-methylanilino)-3-hydroxybutanoic acid is sourced from PubChem (CID 115122843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).