(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid

C10H19NO7S2 — CID 107774935

IUPAC(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid
SMILESCC(=O)N[C@@H](CS(=O)(=O)CCS(=O)(=O)C(C)C)C(=O)O
InChIInChI=1S/C10H19NO7S2/c1-7(2)20(17,18)5-4-19(15,16)6-9(10(13)14)11-8(3)12/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14)/t9-/m0/s1
InChIKeyILFHCJHTQTULBX-VIFPVBQESA-N
MW329.40 g/mol
LogP-1.19
Rot. Bonds8

About (2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid

(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid (PubChem CID 107774935) has the molecular formula C10H19NO7S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid
PubChem CID107774935
Molecular FormulaC10H19NO7S2
Molecular Weight329.40 g/mol
Exact Mass329.06
IUPAC Name(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid
SMILESCC(=O)N[C@@H](CS(=O)(=O)CCS(=O)(=O)C(C)C)C(=O)O
InChIInChI=1S/C10H19NO7S2/c1-7(2)20(17,18)5-4-19(15,16)6-9(10(13)14)11-8(3)12/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14)/t9-/m0/s1
InChIKeyILFHCJHTQTULBX-VIFPVBQESA-N
XLogP-1.19
TPSA134.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-acetamido-3-(2-ethylsulfanylethylsulfonyl)propanoic acid
CID 107768193
(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfanyl)propanoic acid
CID 107774310
sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride
CID 173222735
2-acetamido-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propanoic acid
CID 107768132
(2R)-2-acetamido-3-butan-2-ylsulfonylpropanoic acid
CID 107774907
2-acetamido-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107768273
2-acetamido-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid
CID 107768180
2-acetamido-3-pentan-3-ylsulfonylpropanoic acid
CID 107768298
2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107768155
(2R)-2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107774946
(2S)-2-acetamido-4-sulfobutanoic acid
CID 154303467
(2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid
CID 107774950

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid (CID 107774935) is (2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid is CC(=O)N[C@@H](CS(=O)(=O)CCS(=O)(=O)C(C)C)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid?
The InChIKey is ILFHCJHTQTULBX-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19NO7S2/c1-7(2)20(17,18)5-4-19(15,16)6-9(10(13)14)11-8(3)12/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14)/t9-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid?
(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid has a molecular weight of 329.40 g/mol, XLogP of -1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid is sourced from PubChem (CID 107774935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).