4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid

C9H13NO6S — CID 20849151

IUPAC4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid
SMILESCC(=O)N[C@@H](CSCCC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C9H13NO6S/c1-5(11)10-6(8(13)14)4-17-3-2-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/t6-/m0/s1
InChIKeyAHFWWWFNCBRMIV-LURJTMIESA-N
MW263.27 g/mol
LogP-0.65
Rot. Bonds8

About 4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid

4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid (PubChem CID 20849151) has the molecular formula C9H13NO6S and a molecular weight of 263.27 g/mol. Its IUPAC name is 4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid
PubChem CID20849151
Molecular FormulaC9H13NO6S
Molecular Weight263.27 g/mol
Exact Mass263.05
IUPAC Name4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid
SMILESCC(=O)N[C@@H](CSCCC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C9H13NO6S/c1-5(11)10-6(8(13)14)4-17-3-2-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/t6-/m0/s1
InChIKeyAHFWWWFNCBRMIV-LURJTMIESA-N
XLogP-0.65
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 71312782
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CID 107774722
(2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid
CID 107774368
(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
CID 12019095
(2R)-2-acetamido-3-nonylsulfanylpropanoic acid
CID 12019090
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
2-acetamido-3-(2-propoxyethylsulfanyl)propanoic acid
CID 106453126
(2R)-2-acetamido-3-pent-3-ynylsulfanylpropanoic acid
CID 107774782
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
CID 40642510
(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfanyl)propanoic acid
CID 107774310

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid?
The IUPAC name of 4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid (CID 20849151) is 4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid.
What is the SMILES notation for 4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid?
The canonical SMILES for 4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid is CC(=O)N[C@@H](CSCCC(=O)C(=O)O)C(=O)O.
What is the InChIKey of 4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid?
The InChIKey is AHFWWWFNCBRMIV-LURJTMIESA-N. The full InChI is InChI=1S/C9H13NO6S/c1-5(11)10-6(8(13)14)4-17-3-2-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/t6-/m0/s1.
What are the key properties of 4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid?
4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid has a molecular weight of 263.27 g/mol, XLogP of -0.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid is sourced from PubChem (CID 20849151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).