3-[(4-bromo-2-propan-2-ylsulfanylphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid

C14H20BrNO3S — CID 122040932

IUPAC3-[(4-bromo-2-propan-2-ylsulfanylphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(C)Sc1cc(Br)ccc1CNCC(C)(O)C(=O)O
InChIInChI=1S/C14H20BrNO3S/c1-9(2)20-12-6-11(15)5-4-10(12)7-16-8-14(3,19)13(17)18/h4-6,9,16,19H,7-8H2,1-3H3,(H,17,18)
InChIKeyBDFUOMYWDMJRSY-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.87
Rot. Bonds7

About 3-[(4-bromo-2-propan-2-ylsulfanylphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid

3-[(4-bromo-2-propan-2-ylsulfanylphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122040932) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is 3-[(4-bromo-2-propan-2-ylsulfanylphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-propan-2-ylsulfanylphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122040932
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name3-[(4-bromo-2-propan-2-ylsulfanylphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(C)Sc1cc(Br)ccc1CNCC(C)(O)C(=O)O
InChIInChI=1S/C14H20BrNO3S/c1-9(2)20-12-6-11(15)5-4-10(12)7-16-8-14(3,19)13(17)18/h4-6,9,16,19H,7-8H2,1-3H3,(H,17,18)
InChIKeyBDFUOMYWDMJRSY-UHFFFAOYSA-N
XLogP2.87
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-bromo-2-methylphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127085
methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate
CID 104644127
3-(5-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643996
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 113436567
1-[4-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]-N-methylmethanamine
CID 107761626
N-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine
CID 55240174
3-[(6-bromonaphthalene-2-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 115353673
(2R)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid
CID 120511042
3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66172149
6-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65289422
2-hydroxy-3-[[2-(methoxymethyl)phenyl]methylamino]-2-methylpropanoic acid
CID 104644037
5-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol
CID 111467997

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-propan-2-ylsulfanylphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(4-bromo-2-propan-2-ylsulfanylphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid (CID 122040932) is 3-[(4-bromo-2-propan-2-ylsulfanylphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-bromo-2-propan-2-ylsulfanylphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-bromo-2-propan-2-ylsulfanylphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid is CC(C)Sc1cc(Br)ccc1CNCC(C)(O)C(=O)O.
What is the InChIKey of 3-[(4-bromo-2-propan-2-ylsulfanylphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is BDFUOMYWDMJRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-9(2)20-12-6-11(15)5-4-10(12)7-16-8-14(3,19)13(17)18/h4-6,9,16,19H,7-8H2,1-3H3,(H,17,18).
What are the key properties of 3-[(4-bromo-2-propan-2-ylsulfanylphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(4-bromo-2-propan-2-ylsulfanylphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 362.29 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-propan-2-ylsulfanylphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122040932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).