(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid

C12H14BrNO3S — CID 2487515

IUPAC(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccccc1Br)C(=O)O
InChIInChI=1S/C12H14BrNO3S/c1-18-7-6-10(12(16)17)14-11(15)8-4-2-3-5-9(8)13/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyKQLXHMZMXYSHIG-JTQLQIEISA-N
MW332.22 g/mol
LogP2.39
Rot. Bonds6

About (2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 2487515) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is (2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID2487515
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccccc1Br)C(=O)O
InChIInChI=1S/C12H14BrNO3S/c1-18-7-6-10(12(16)17)14-11(15)8-4-2-3-5-9(8)13/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyKQLXHMZMXYSHIG-JTQLQIEISA-N
XLogP2.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 2487515) is (2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is KQLXHMZMXYSHIG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-18-7-6-10(12(16)17)14-11(15)8-4-2-3-5-9(8)13/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 332.22 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 2487515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).