(2R)-2-acetamido-3-[(3-bromothiophen-2-yl)methylsulfonyl]propanoic acid

C10H12BrNO5S2 — CID 107774867

IUPAC(2R)-2-acetamido-3-[(3-bromothiophen-2-yl)methylsulfonyl]propanoic acid
SMILESCC(=O)N[C@@H](CS(=O)(=O)Cc1sccc1Br)C(=O)O
InChIInChI=1S/C10H12BrNO5S2/c1-6(13)12-8(10(14)15)4-19(16,17)5-9-7(11)2-3-18-9/h2-3,8H,4-5H2,1H3,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyLSGDIYNDFXUNRY-QMMMGPOBSA-N
MW370.25 g/mol
LogP1.01
Rot. Bonds6

About (2R)-2-acetamido-3-[(3-bromothiophen-2-yl)methylsulfonyl]propanoic acid

(2R)-2-acetamido-3-[(3-bromothiophen-2-yl)methylsulfonyl]propanoic acid (PubChem CID 107774867) has the molecular formula C10H12BrNO5S2 and a molecular weight of 370.25 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(3-bromothiophen-2-yl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(3-bromothiophen-2-yl)methylsulfonyl]propanoic acid
PubChem CID107774867
Molecular FormulaC10H12BrNO5S2
Molecular Weight370.25 g/mol
Exact Mass368.93
IUPAC Name(2R)-2-acetamido-3-[(3-bromothiophen-2-yl)methylsulfonyl]propanoic acid
SMILESCC(=O)N[C@@H](CS(=O)(=O)Cc1sccc1Br)C(=O)O
InChIInChI=1S/C10H12BrNO5S2/c1-6(13)12-8(10(14)15)4-19(16,17)5-9-7(11)2-3-18-9/h2-3,8H,4-5H2,1H3,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyLSGDIYNDFXUNRY-QMMMGPOBSA-N
XLogP1.01
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-3-[(3-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid
CID 107768269
(2R)-2-acetamido-3-[(2-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid
CID 107774865
2-[(3-bromothiophen-2-yl)methylsulfonyl]-3-methylbutanoic acid
CID 105354626
2-acetamido-3-(4-bromophenyl)sulfonylpropanoic acid
CID 64583509
(2R)-2-acetamido-3-(pyridin-4-ylmethylsulfonyl)propanoic acid
CID 107775072
(2R)-2-acetamido-3-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
CID 107774884
2-acetamido-3-[(3-fluorophenyl)methylsulfonyl]propanoic acid
CID 107768165
2-acetamido-3-[(2-methoxyphenyl)methylsulfonyl]propanoic acid
CID 107768303
(3R)-3-acetamido-3-(3-bromothiophen-2-yl)propanoic acid
CID 115380715
(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid
CID 107774935
2-acetamido-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]propanoic acid
CID 107768176
2-acetamido-3-(2-chlorophenyl)sulfonylpropanoic acid
CID 64583138

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(3-bromothiophen-2-yl)methylsulfonyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(3-bromothiophen-2-yl)methylsulfonyl]propanoic acid (CID 107774867) is (2R)-2-acetamido-3-[(3-bromothiophen-2-yl)methylsulfonyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(3-bromothiophen-2-yl)methylsulfonyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(3-bromothiophen-2-yl)methylsulfonyl]propanoic acid is CC(=O)N[C@@H](CS(=O)(=O)Cc1sccc1Br)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(3-bromothiophen-2-yl)methylsulfonyl]propanoic acid?
The InChIKey is LSGDIYNDFXUNRY-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12BrNO5S2/c1-6(13)12-8(10(14)15)4-19(16,17)5-9-7(11)2-3-18-9/h2-3,8H,4-5H2,1H3,(H,12,13)(H,14,15)/t8-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(3-bromothiophen-2-yl)methylsulfonyl]propanoic acid?
(2R)-2-acetamido-3-[(3-bromothiophen-2-yl)methylsulfonyl]propanoic acid has a molecular weight of 370.25 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(3-bromothiophen-2-yl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 107774867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).