(2R)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid

C13H18BrNO2S — CID 120511042

IUPAC(2R)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid
SMILESCSc1cc(Br)ccc1CN[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C13H18BrNO2S/c1-8(2)12(13(16)17)15-7-9-4-5-10(14)6-11(9)18-3/h4-6,8,12,15H,7H2,1-3H3,(H,16,17)/t12-/m1/s1
InChIKeyICGJZPYHNBOCRS-GFCCVEGCSA-N
MW332.26 g/mol
LogP3.37
Rot. Bonds6

About (2R)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid

(2R)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid (PubChem CID 120511042) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is (2R)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid
PubChem CID120511042
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name(2R)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid
SMILESCSc1cc(Br)ccc1CN[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C13H18BrNO2S/c1-8(2)12(13(16)17)15-7-9-4-5-10(14)6-11(9)18-3/h4-6,8,12,15H,7H2,1-3H3,(H,16,17)/t12-/m1/s1
InChIKeyICGJZPYHNBOCRS-GFCCVEGCSA-N
XLogP3.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-4-methylpentanoic acid
CID 120510810
2-(4-bromo-2-methylsulfanylphenyl)acetic acid
CID 90299181
2-[(4-bromo-2-methylsulfanylphenyl)methyl-methylamino]propanoic acid
CID 122036688
2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 43468217
2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66527653
(2R)-3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
CID 120511025
3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
CID 106463355
4-bromo-1-ethyl-2-methylsulfanylbenzene
CID 91880753
2-[(4-bromo-2-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 43438676
2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
CID 163331541
2-[2-acetamidoethyl-[(4-bromo-2-methylsulfanylphenyl)methyl]amino]propanoic acid
CID 122039411
(2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120511133

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid (CID 120511042) is (2R)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid is CSc1cc(Br)ccc1CN[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid?
The InChIKey is ICGJZPYHNBOCRS-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-8(2)12(13(16)17)15-7-9-4-5-10(14)6-11(9)18-3/h4-6,8,12,15H,7H2,1-3H3,(H,16,17)/t12-/m1/s1.
What are the key properties of (2R)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid?
(2R)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid has a molecular weight of 332.26 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 120511042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).