2-amino-3-[(2-bromophenyl)methylsulfanyl]propanoic acid

C10H12BrNO2S — CID 24698640

IUPAC2-amino-3-[(2-bromophenyl)methylsulfanyl]propanoic acid
SMILESNC(CSCc1ccccc1Br)C(=O)O
InChIInChI=1S/C10H12BrNO2S/c11-8-4-2-1-3-7(8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)
InChIKeySMPOGARCPQZPBS-UHFFFAOYSA-N
MW290.18 g/mol
LogP2.09
Rot. Bonds5

About 2-amino-3-[(2-bromophenyl)methylsulfanyl]propanoic acid

2-amino-3-[(2-bromophenyl)methylsulfanyl]propanoic acid (PubChem CID 24698640) has the molecular formula C10H12BrNO2S and a molecular weight of 290.18 g/mol. Its IUPAC name is 2-amino-3-[(2-bromophenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-bromophenyl)methylsulfanyl]propanoic acid
PubChem CID24698640
Molecular FormulaC10H12BrNO2S
Molecular Weight290.18 g/mol
Exact Mass288.98
IUPAC Name2-amino-3-[(2-bromophenyl)methylsulfanyl]propanoic acid
SMILESNC(CSCc1ccccc1Br)C(=O)O
InChIInChI=1S/C10H12BrNO2S/c11-8-4-2-1-3-7(8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)
InChIKeySMPOGARCPQZPBS-UHFFFAOYSA-N
XLogP2.09
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-3-(2-bromophenyl)propanoic acid
CID 7023575
(2S)-2-amino-3-(2-bromophenyl)propanoic acid;hydrochloride
CID 51358157
(2R)-2-amino-3-[(2-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 70542602
2-amino-5-(2-bromophenyl)pentanoic acid
CID 83664407
2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid
CID 3289293
(2R)-2-amino-3-[(3-chloro-2-fluorophenyl)methylsulfanyl]propanoic acid
CID 102846920
(2S)-2-amino-3-(quinolin-4-ylmethylsulfanyl)propanoic acid
CID 107773149
2-amino-3-(2,3-dibromophenyl)propanoic acid
CID 22326254
2-amino-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobutanoic acid
CID 115181197
2-amino-3-(2-bromophenyl)propanamide
CID 15926062
(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid
CID 57255612
2-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoic acid;hydrochloride
CID 126459934

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-bromophenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[(2-bromophenyl)methylsulfanyl]propanoic acid (CID 24698640) is 2-amino-3-[(2-bromophenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[(2-bromophenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[(2-bromophenyl)methylsulfanyl]propanoic acid is NC(CSCc1ccccc1Br)C(=O)O.
What is the InChIKey of 2-amino-3-[(2-bromophenyl)methylsulfanyl]propanoic acid?
The InChIKey is SMPOGARCPQZPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2S/c11-8-4-2-1-3-7(8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14).
What are the key properties of 2-amino-3-[(2-bromophenyl)methylsulfanyl]propanoic acid?
2-amino-3-[(2-bromophenyl)methylsulfanyl]propanoic acid has a molecular weight of 290.18 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-bromophenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 24698640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).