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

C10H19NO5S2 — CID 107774310

IUPAC(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSCCS(=O)(=O)C(C)C)C(=O)O
InChIInChI=1S/C10H19NO5S2/c1-7(2)18(15,16)5-4-17-6-9(10(13)14)11-8(3)12/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14)/t9-/m0/s1
InChIKeySOMGFTXJGFDMMO-VIFPVBQESA-N
MW297.40 g/mol
LogP0.13
Rot. Bonds8

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

(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfanyl)propanoic acid (PubChem CID 107774310) has the molecular formula C10H19NO5S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfanyl)propanoic acid
PubChem CID107774310
Molecular FormulaC10H19NO5S2
Molecular Weight297.40 g/mol
Exact Mass297.07
IUPAC Name(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSCCS(=O)(=O)C(C)C)C(=O)O
InChIInChI=1S/C10H19NO5S2/c1-7(2)18(15,16)5-4-17-6-9(10(13)14)11-8(3)12/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14)/t9-/m0/s1
InChIKeySOMGFTXJGFDMMO-VIFPVBQESA-N
XLogP0.13
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid
CID 107774368
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid
CID 107774935
(2R)-2-acetamido-3-butylsulfanylpropanoic acid
CID 12018986
(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
CID 40642510
(2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid
CID 107774722
4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid
CID 20849151
2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate
CID 76518973
(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
CID 12019095
(2R)-2-acetamido-3-nonylsulfanylpropanoic acid
CID 12019090
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
(2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid
CID 107774480

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfanyl)propanoic acid (CID 107774310) is (2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfanyl)propanoic acid is CC(=O)N[C@@H](CSCCS(=O)(=O)C(C)C)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfanyl)propanoic acid?
The InChIKey is SOMGFTXJGFDMMO-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19NO5S2/c1-7(2)18(15,16)5-4-17-6-9(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-ylsulfonylethylsulfanyl)propanoic acid?
(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfanyl)propanoic acid has a molecular weight of 297.40 g/mol, XLogP of 0.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfanyl)propanoic acid is sourced from PubChem (CID 107774310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).