(2S)-2-amino-3-[(4-bromo-2-chlorophenyl)methylsulfanyl]propanoic acid

C10H11BrClNO2S — CID 107773047

IUPAC(2S)-2-amino-3-[(4-bromo-2-chlorophenyl)methylsulfanyl]propanoic acid
SMILESN[C@H](CSCc1ccc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C10H11BrClNO2S/c11-7-2-1-6(8(12)3-7)4-16-5-9(13)10(14)15/h1-3,9H,4-5,13H2,(H,14,15)/t9-/m1/s1
InChIKeyCVVKMODUGXSSSC-SECBINFHSA-N
MW324.63 g/mol
LogP2.75
Rot. Bonds5

About (2S)-2-amino-3-[(4-bromo-2-chlorophenyl)methylsulfanyl]propanoic acid

(2S)-2-amino-3-[(4-bromo-2-chlorophenyl)methylsulfanyl]propanoic acid (PubChem CID 107773047) has the molecular formula C10H11BrClNO2S and a molecular weight of 324.63 g/mol. Its IUPAC name is (2S)-2-amino-3-[(4-bromo-2-chlorophenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(4-bromo-2-chlorophenyl)methylsulfanyl]propanoic acid
PubChem CID107773047
Molecular FormulaC10H11BrClNO2S
Molecular Weight324.63 g/mol
Exact Mass322.94
IUPAC Name(2S)-2-amino-3-[(4-bromo-2-chlorophenyl)methylsulfanyl]propanoic acid
SMILESN[C@H](CSCc1ccc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C10H11BrClNO2S/c11-7-2-1-6(8(12)3-7)4-16-5-9(13)10(14)15/h1-3,9H,4-5,13H2,(H,14,15)/t9-/m1/s1
InChIKeyCVVKMODUGXSSSC-SECBINFHSA-N
XLogP2.75
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.63
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(4-bromo-2-chlorophenyl)methylsulfanyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(4-bromo-2-chlorophenyl)methylsulfanyl]propanoic acid (CID 107773047) is (2S)-2-amino-3-[(4-bromo-2-chlorophenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(4-bromo-2-chlorophenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(4-bromo-2-chlorophenyl)methylsulfanyl]propanoic acid is N[C@H](CSCc1ccc(Br)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(4-bromo-2-chlorophenyl)methylsulfanyl]propanoic acid?
The InChIKey is CVVKMODUGXSSSC-SECBINFHSA-N. The full InChI is InChI=1S/C10H11BrClNO2S/c11-7-2-1-6(8(12)3-7)4-16-5-9(13)10(14)15/h1-3,9H,4-5,13H2,(H,14,15)/t9-/m1/s1.
What are the key properties of (2S)-2-amino-3-[(4-bromo-2-chlorophenyl)methylsulfanyl]propanoic acid?
(2S)-2-amino-3-[(4-bromo-2-chlorophenyl)methylsulfanyl]propanoic acid has a molecular weight of 324.63 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(4-bromo-2-chlorophenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 107773047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).