3-acetamido-4-amino-4-oxo-2,2-bis(sulfanyl)butanoic acid

C6H10N2O4S2 — CID 139245361

IUPAC3-acetamido-4-amino-4-oxo-2,2-bis(sulfanyl)butanoic acid
SMILESCC(=O)NC(C(N)=O)C(S)(S)C(=O)O
InChIInChI=1S/C6H10N2O4S2/c1-2(9)8-3(4(7)10)6(13,14)5(11)12/h3,13-14H,1H3,(H2,7,10)(H,8,9)(H,11,12)
InChIKeyXFERASNJVHLGKU-UHFFFAOYSA-N
MW238.29 g/mol
LogP-1.38
Rot. Bonds4

About 3-acetamido-4-amino-4-oxo-2,2-bis(sulfanyl)butanoic acid

3-acetamido-4-amino-4-oxo-2,2-bis(sulfanyl)butanoic acid (PubChem CID 139245361) has the molecular formula C6H10N2O4S2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-acetamido-4-amino-4-oxo-2,2-bis(sulfanyl)butanoic acid.

Molecular Properties

Compound Name3-acetamido-4-amino-4-oxo-2,2-bis(sulfanyl)butanoic acid
PubChem CID139245361
Molecular FormulaC6H10N2O4S2
Molecular Weight238.29 g/mol
Exact Mass238.01
IUPAC Name3-acetamido-4-amino-4-oxo-2,2-bis(sulfanyl)butanoic acid
SMILESCC(=O)NC(C(N)=O)C(S)(S)C(=O)O
InChIInChI=1S/C6H10N2O4S2/c1-2(9)8-3(4(7)10)6(13,14)5(11)12/h3,13-14H,1H3,(H2,7,10)(H,8,9)(H,11,12)
InChIKeyXFERASNJVHLGKU-UHFFFAOYSA-N
XLogP-1.38
TPSA109.49 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 5-1.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-acetamido-4-amino-2-hydroxy-4-oxo-2-sulfanylbutanoic acid
CID 139245360
2-acetamido-3-methanethioyl-3-sulfanyl-4-sulfanylidenebutanoic acid
CID 24757998
nitroso (2S)-2-acetamido-3-methyl-3-sulfanylbutanoate
CID 88922467
cesium 3-acetamido-4-methoxy-2-methyl-4-oxobutane-2-thiolate
CID 166106148
(3R)-3-acetamido-4-oxopentanamide
CID 58664367
4-acetamido-5-amino-5-oxo-3-sulfanylpentanoic acid
CID 139245341
2-amino-2-sulfanylpropanoic acid
CID 22715625
(2S)-2-(carbamoylamino)-3,3-dimethylbutanamide
CID 130628762
(2R)-2-acetamido-3-methylbutanamide
CID 40561650
2-acetamido-3,3-dimethyl-4-oxopentanedithioic acid
CID 21154357
2-acetamido-3,3-dimethylbutanoyl chloride
CID 130013927
2-acetamido-2-methoxyacetamide
CID 149161811

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-amino-4-oxo-2,2-bis(sulfanyl)butanoic acid?
The IUPAC name of 3-acetamido-4-amino-4-oxo-2,2-bis(sulfanyl)butanoic acid (CID 139245361) is 3-acetamido-4-amino-4-oxo-2,2-bis(sulfanyl)butanoic acid.
What is the SMILES notation for 3-acetamido-4-amino-4-oxo-2,2-bis(sulfanyl)butanoic acid?
The canonical SMILES for 3-acetamido-4-amino-4-oxo-2,2-bis(sulfanyl)butanoic acid is CC(=O)NC(C(N)=O)C(S)(S)C(=O)O.
What is the InChIKey of 3-acetamido-4-amino-4-oxo-2,2-bis(sulfanyl)butanoic acid?
The InChIKey is XFERASNJVHLGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O4S2/c1-2(9)8-3(4(7)10)6(13,14)5(11)12/h3,13-14H,1H3,(H2,7,10)(H,8,9)(H,11,12).
What are the key properties of 3-acetamido-4-amino-4-oxo-2,2-bis(sulfanyl)butanoic acid?
3-acetamido-4-amino-4-oxo-2,2-bis(sulfanyl)butanoic acid has a molecular weight of 238.29 g/mol, XLogP of -1.38, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-amino-4-oxo-2,2-bis(sulfanyl)butanoic acid is sourced from PubChem (CID 139245361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).