(2S)-2-amino-3-[(5-bromothiophen-3-yl)methylsulfanyl]propanoic acid

C8H10BrNO2S2 — CID 107773669

IUPAC(2S)-2-amino-3-[(5-bromothiophen-3-yl)methylsulfanyl]propanoic acid
SMILESN[C@H](CSCc1csc(Br)c1)C(=O)O
InChIInChI=1S/C8H10BrNO2S2/c9-7-1-5(3-14-7)2-13-4-6(10)8(11)12/h1,3,6H,2,4,10H2,(H,11,12)/t6-/m1/s1
InChIKeyHDAHQRPGDLOECW-ZCFIWIBFSA-N
MW296.21 g/mol
LogP2.16
Rot. Bonds5

About (2S)-2-amino-3-[(5-bromothiophen-3-yl)methylsulfanyl]propanoic acid

(2S)-2-amino-3-[(5-bromothiophen-3-yl)methylsulfanyl]propanoic acid (PubChem CID 107773669) has the molecular formula C8H10BrNO2S2 and a molecular weight of 296.21 g/mol. Its IUPAC name is (2S)-2-amino-3-[(5-bromothiophen-3-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(5-bromothiophen-3-yl)methylsulfanyl]propanoic acid
PubChem CID107773669
Molecular FormulaC8H10BrNO2S2
Molecular Weight296.21 g/mol
Exact Mass294.93
IUPAC Name(2S)-2-amino-3-[(5-bromothiophen-3-yl)methylsulfanyl]propanoic acid
SMILESN[C@H](CSCc1csc(Br)c1)C(=O)O
InChIInChI=1S/C8H10BrNO2S2/c9-7-1-5(3-14-7)2-13-4-6(10)8(11)12/h1,3,6H,2,4,10H2,(H,11,12)/t6-/m1/s1
InChIKeyHDAHQRPGDLOECW-ZCFIWIBFSA-N
XLogP2.16
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(5-bromothiophen-3-yl)propanoic acid
CID 82665215
2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid
CID 3289293
(2S)-2-amino-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]propanoic acid
CID 96838041
2-[(5-bromothiophen-3-yl)methylsulfanyl]-3-phenylpropanoic acid
CID 60793189
2-amino-3-(1,2-oxazol-4-ylmethylsulfanyl)propanoic acid
CID 60869400
4-[(5-bromothiophen-3-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79139567
2-amino-3-[(2-bromophenyl)methylsulfanyl]propanoic acid
CID 24698640
(2R)-2-amino-3-[(4-propylphenyl)methylsulfanyl]propanoic acid
CID 15453666
(2S)-2-amino-3-(thiophen-2-ylmethylsulfanyl)propanoic acid
CID 36690947
2-bromo-4-(methylsulfanylmethyl)thiophene
CID 130987828
3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]-2-aminopropanoic acid
CID 43414247
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(5-bromothiophen-3-yl)methylsulfanyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(5-bromothiophen-3-yl)methylsulfanyl]propanoic acid (CID 107773669) is (2S)-2-amino-3-[(5-bromothiophen-3-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(5-bromothiophen-3-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(5-bromothiophen-3-yl)methylsulfanyl]propanoic acid is N[C@H](CSCc1csc(Br)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(5-bromothiophen-3-yl)methylsulfanyl]propanoic acid?
The InChIKey is HDAHQRPGDLOECW-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H10BrNO2S2/c9-7-1-5(3-14-7)2-13-4-6(10)8(11)12/h1,3,6H,2,4,10H2,(H,11,12)/t6-/m1/s1.
What are the key properties of (2S)-2-amino-3-[(5-bromothiophen-3-yl)methylsulfanyl]propanoic acid?
(2S)-2-amino-3-[(5-bromothiophen-3-yl)methylsulfanyl]propanoic acid has a molecular weight of 296.21 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(5-bromothiophen-3-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 107773669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).