(2R)-2-amino-2-formyl-3-(methylsulfanylmethyl)but-3-enoic acid

C7H11NO3S — CID 133083544

IUPAC(2R)-2-amino-2-formyl-3-(methylsulfanylmethyl)but-3-enoic acid
SMILESC=C(CSC)[C@@](N)(C=O)C(=O)O
InChIInChI=1S/C7H11NO3S/c1-5(3-12-2)7(8,4-9)6(10)11/h4H,1,3,8H2,2H3,(H,10,11)/t7-/m0/s1
InChIKeyWZRFIPHWGYJCRI-ZETCQYMHSA-N
MW189.24 g/mol
LogP-0.11
Rot. Bonds5

About (2R)-2-amino-2-formyl-3-(methylsulfanylmethyl)but-3-enoic acid

(2R)-2-amino-2-formyl-3-(methylsulfanylmethyl)but-3-enoic acid (PubChem CID 133083544) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is (2R)-2-amino-2-formyl-3-(methylsulfanylmethyl)but-3-enoic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-formyl-3-(methylsulfanylmethyl)but-3-enoic acid
PubChem CID133083544
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name(2R)-2-amino-2-formyl-3-(methylsulfanylmethyl)but-3-enoic acid
SMILESC=C(CSC)[C@@](N)(C=O)C(=O)O
InChIInChI=1S/C7H11NO3S/c1-5(3-12-2)7(8,4-9)6(10)11/h4H,1,3,8H2,2H3,(H,10,11)/t7-/m0/s1
InChIKeyWZRFIPHWGYJCRI-ZETCQYMHSA-N
XLogP-0.11
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-formyl-3-hydroxy-4-methylsulfanylbutanoic acid
CID 139238789
2-(methylsulfanylmethyl)prop-2-enoic acid
CID 23336173
2-amino-2-ethenylpropanedioic acid
CID 55285950
2-amino-2-formyl-4-methylsulfanylbutanamide
CID 57101655
(2R)-2-amino-2-(2-methylsulfanylethyl)pent-4-enoic acid
CID 134989261
(2S)-2-amino-2-hydroxy-4-methylsulfanylbutanoic acid
CID 45082567
azanide;bis(2-methylsulfanylacetic acid);platinum(2+)
CID 58480747
(2S)-2-amino-2-fluoro-4-methylsulfanylbutanoic acid
CID 174641982
2-formyl-4-methylsulfanyl-2-(prop-2-enylamino)butanoic acid
CID 140671808
3-(3,3-dimethylbutylsulfanyl)prop-1-en-2-ol
CID 88619229
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxypropyl]disulfanyl]-2-methylpropanoic acid;dihydrochloride
CID 175936776
2-amino-3-hydroxy-2-methylbut-3-enoic acid
CID 155265357

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-formyl-3-(methylsulfanylmethyl)but-3-enoic acid?
The IUPAC name of (2R)-2-amino-2-formyl-3-(methylsulfanylmethyl)but-3-enoic acid (CID 133083544) is (2R)-2-amino-2-formyl-3-(methylsulfanylmethyl)but-3-enoic acid.
What is the SMILES notation for (2R)-2-amino-2-formyl-3-(methylsulfanylmethyl)but-3-enoic acid?
The canonical SMILES for (2R)-2-amino-2-formyl-3-(methylsulfanylmethyl)but-3-enoic acid is C=C(CSC)[C@@](N)(C=O)C(=O)O.
What is the InChIKey of (2R)-2-amino-2-formyl-3-(methylsulfanylmethyl)but-3-enoic acid?
The InChIKey is WZRFIPHWGYJCRI-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-5(3-12-2)7(8,4-9)6(10)11/h4H,1,3,8H2,2H3,(H,10,11)/t7-/m0/s1.
What are the key properties of (2R)-2-amino-2-formyl-3-(methylsulfanylmethyl)but-3-enoic acid?
(2R)-2-amino-2-formyl-3-(methylsulfanylmethyl)but-3-enoic acid has a molecular weight of 189.24 g/mol, XLogP of -0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-formyl-3-(methylsulfanylmethyl)but-3-enoic acid is sourced from PubChem (CID 133083544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).