2-formyl-4-methylsulfanyl-2-(prop-2-enylamino)butanoic acid

C9H15NO3S — CID 140671808

IUPAC2-formyl-4-methylsulfanyl-2-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(C=O)(CCSC)C(=O)O
InChIInChI=1S/C9H15NO3S/c1-3-5-10-9(7-11,8(12)13)4-6-14-2/h3,7,10H,1,4-6H2,2H3,(H,12,13)
InChIKeySMZPQCRZHCVBHG-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.54
Rot. Bonds8

About 2-formyl-4-methylsulfanyl-2-(prop-2-enylamino)butanoic acid

2-formyl-4-methylsulfanyl-2-(prop-2-enylamino)butanoic acid (PubChem CID 140671808) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 2-formyl-4-methylsulfanyl-2-(prop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name2-formyl-4-methylsulfanyl-2-(prop-2-enylamino)butanoic acid
PubChem CID140671808
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name2-formyl-4-methylsulfanyl-2-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(C=O)(CCSC)C(=O)O
InChIInChI=1S/C9H15NO3S/c1-3-5-10-9(7-11,8(12)13)4-6-14-2/h3,7,10H,1,4-6H2,2H3,(H,12,13)
InChIKeySMZPQCRZHCVBHG-UHFFFAOYSA-N
XLogP0.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.54
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

(2R)-2-amino-2-(2-methylsulfanylethyl)pent-4-enoic acid
CID 134989261
(2S)-2-formamido-2-methyl-4-methylsulfanylbutanoic acid
CID 174532467
2-amino-2-formyl-4-methylsulfanylbutanamide
CID 57101655
2,4-dimethyl-2-(prop-2-enylamino)pentanoic acid
CID 61341230
(2S)-2-(2-methylsulfanylethyl)-2-[pentyl(prop-2-enyl)amino]pentanoic acid
CID 175420241
(2S)-2-amino-2-hydroxy-4-methylsulfanylbutanoic acid
CID 45082567
(2R)-4-methylsulfanyl-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 40640546
2-(4-bromophenyl)-2-(prop-2-enylamino)propanoic acid
CID 61341410
(2S)-2-amino-2-fluoro-4-methylsulfanylbutanoic acid
CID 174641982
2,4-bis(methylsulfanyl)-2-sulfanylbutanal
CID 89115646
2-methyl-3-phenyl-2-(prop-2-enylamino)propanoic acid
CID 114988665
2-methylidene-4,4,4-tris(prop-2-enylamino)butanoic acid
CID 87603428

Frequently Asked Questions

What is the IUPAC name of 2-formyl-4-methylsulfanyl-2-(prop-2-enylamino)butanoic acid?
The IUPAC name of 2-formyl-4-methylsulfanyl-2-(prop-2-enylamino)butanoic acid (CID 140671808) is 2-formyl-4-methylsulfanyl-2-(prop-2-enylamino)butanoic acid.
What is the SMILES notation for 2-formyl-4-methylsulfanyl-2-(prop-2-enylamino)butanoic acid?
The canonical SMILES for 2-formyl-4-methylsulfanyl-2-(prop-2-enylamino)butanoic acid is C=CCNC(C=O)(CCSC)C(=O)O.
What is the InChIKey of 2-formyl-4-methylsulfanyl-2-(prop-2-enylamino)butanoic acid?
The InChIKey is SMZPQCRZHCVBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-3-5-10-9(7-11,8(12)13)4-6-14-2/h3,7,10H,1,4-6H2,2H3,(H,12,13).
What are the key properties of 2-formyl-4-methylsulfanyl-2-(prop-2-enylamino)butanoic acid?
2-formyl-4-methylsulfanyl-2-(prop-2-enylamino)butanoic acid has a molecular weight of 217.29 g/mol, XLogP of 0.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-4-methylsulfanyl-2-(prop-2-enylamino)butanoic acid is sourced from PubChem (CID 140671808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).