2-amino-4-propa-1,2-dienylsulfanylbutanoic acid

C7H11NO2S — CID 134197283

IUPAC2-amino-4-propa-1,2-dienylsulfanylbutanoic acid
SMILESC=C=CSCCC(N)C(=O)O
InChIInChI=1S/C7H11NO2S/c1-2-4-11-5-3-6(8)7(9)10/h4,6H,1,3,5,8H2,(H,9,10)
InChIKeyAQUHBMNGUQGTNC-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.82
Rot. Bonds5

About 2-amino-4-propa-1,2-dienylsulfanylbutanoic acid

2-amino-4-propa-1,2-dienylsulfanylbutanoic acid (PubChem CID 134197283) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 2-amino-4-propa-1,2-dienylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-propa-1,2-dienylsulfanylbutanoic acid
PubChem CID134197283
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name2-amino-4-propa-1,2-dienylsulfanylbutanoic acid
SMILESC=C=CSCCC(N)C(=O)O
InChIInChI=1S/C7H11NO2S/c1-2-4-11-5-3-6(8)7(9)10/h4,6H,1,3,5,8H2,(H,9,10)
InChIKeyAQUHBMNGUQGTNC-UHFFFAOYSA-N
XLogP0.82
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-4-methylsulfanylbutanoic acid;formaldehyde
CID 161434008
(2S)-2-amino-4-methylsulfanylbutanoic acid;ethene
CID 88715356
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]trisulfanyl]butanoic acid
CID 168727153
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2S)-2,6-diamino-7-oxodeca-8,9-dienoic acid
CID 154502054
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);zinc
CID 132989209

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-propa-1,2-dienylsulfanylbutanoic acid?
The IUPAC name of 2-amino-4-propa-1,2-dienylsulfanylbutanoic acid (CID 134197283) is 2-amino-4-propa-1,2-dienylsulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-propa-1,2-dienylsulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-propa-1,2-dienylsulfanylbutanoic acid is C=C=CSCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-propa-1,2-dienylsulfanylbutanoic acid?
The InChIKey is AQUHBMNGUQGTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-2-4-11-5-3-6(8)7(9)10/h4,6H,1,3,5,8H2,(H,9,10).
What are the key properties of 2-amino-4-propa-1,2-dienylsulfanylbutanoic acid?
2-amino-4-propa-1,2-dienylsulfanylbutanoic acid has a molecular weight of 173.24 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-propa-1,2-dienylsulfanylbutanoic acid is sourced from PubChem (CID 134197283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).