2-amino-2-formyl-3-hydroxy-4-methylsulfanylbutanoic acid

C6H11NO4S — CID 139238789

IUPAC2-amino-2-formyl-3-hydroxy-4-methylsulfanylbutanoic acid
SMILESCSCC(O)C(N)(C=O)C(=O)O
InChIInChI=1S/C6H11NO4S/c1-12-2-4(9)6(7,3-8)5(10)11/h3-4,9H,2,7H2,1H3,(H,10,11)
InChIKeyRBVQHQYZLYEPHS-UHFFFAOYSA-N
MW193.22 g/mol
LogP-1.31
Rot. Bonds5

About 2-amino-2-formyl-3-hydroxy-4-methylsulfanylbutanoic acid

2-amino-2-formyl-3-hydroxy-4-methylsulfanylbutanoic acid (PubChem CID 139238789) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is 2-amino-2-formyl-3-hydroxy-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-2-formyl-3-hydroxy-4-methylsulfanylbutanoic acid
PubChem CID139238789
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name2-amino-2-formyl-3-hydroxy-4-methylsulfanylbutanoic acid
SMILESCSCC(O)C(N)(C=O)C(=O)O
InChIInChI=1S/C6H11NO4S/c1-12-2-4(9)6(7,3-8)5(10)11/h3-4,9H,2,7H2,1H3,(H,10,11)
InChIKeyRBVQHQYZLYEPHS-UHFFFAOYSA-N
XLogP-1.31
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-2-formyl-3-(methylsulfanylmethyl)but-3-enoic acid
CID 133083544
(2S)-2-hydroxy-3-methylsulfanylpropanoic acid
CID 59794223
2-amino-2-formyl-4-methylsulfanylbutanamide
CID 57101655
(2R)-2-amino-2-(2-methylsulfanylethyl)pent-4-enoic acid
CID 134989261
(2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal
CID 174573561
(2S)-2-amino-2-hydroxy-4-methylsulfanylbutanoic acid
CID 45082567
CID 87311662
CID 87311662
(2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 15000213
3-hydroxy-4-methylsulfanylbutanoic acid
CID 82771148
2,4-bis(methylsulfanylmethyl)-3-oxopentanedioic acid
CID 140982833
(2S)-2-amino-3-hydroxy-2-methylhexanoic acid
CID 45086731
(2S)-2-amino-2-fluoro-4-methylsulfanylbutanoic acid
CID 174641982

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-formyl-3-hydroxy-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-amino-2-formyl-3-hydroxy-4-methylsulfanylbutanoic acid (CID 139238789) is 2-amino-2-formyl-3-hydroxy-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-amino-2-formyl-3-hydroxy-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-amino-2-formyl-3-hydroxy-4-methylsulfanylbutanoic acid is CSCC(O)C(N)(C=O)C(=O)O.
What is the InChIKey of 2-amino-2-formyl-3-hydroxy-4-methylsulfanylbutanoic acid?
The InChIKey is RBVQHQYZLYEPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S/c1-12-2-4(9)6(7,3-8)5(10)11/h3-4,9H,2,7H2,1H3,(H,10,11).
What are the key properties of 2-amino-2-formyl-3-hydroxy-4-methylsulfanylbutanoic acid?
2-amino-2-formyl-3-hydroxy-4-methylsulfanylbutanoic acid has a molecular weight of 193.22 g/mol, XLogP of -1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-formyl-3-hydroxy-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 139238789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).