2-amino-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid

C10H17N3O2S — CID 66152836

IUPAC2-amino-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid
SMILESCCCn1cncc1CSCC(N)C(=O)O
InChIInChI=1S/C10H17N3O2S/c1-2-3-13-7-12-4-8(13)5-16-6-9(11)10(14)15/h4,7,9H,2-3,5-6,11H2,1H3,(H,14,15)
InChIKeyUTGYHRAOXUUWJU-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.94
Rot. Bonds7

About 2-amino-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid

2-amino-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid (PubChem CID 66152836) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-amino-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid
PubChem CID66152836
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name2-amino-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid
SMILESCCCn1cncc1CSCC(N)C(=O)O
InChIInChI=1S/C10H17N3O2S/c1-2-3-13-7-12-4-8(13)5-16-6-9(11)10(14)15/h4,7,9H,2-3,5-6,11H2,1H3,(H,14,15)
InChIKeyUTGYHRAOXUUWJU-UHFFFAOYSA-N
XLogP0.94
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-Methyl-1-(4,4,4-trifluorobutan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 105933253
2-[5-Methyl-1-(4,4,4-trifluorobutan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 114130290
2-amino-2-[3-(1H-imidazol-5-ylmethylsulfanyl)propylimino]acetic acid
CID 20466674
2-amino-2-[2-(1H-imidazol-5-ylmethylsulfanyl)ethylimino]acetic acid
CID 20466680
2-(4-Methylimidazol-1-yl)propanoic acid
CID 56637140
2-(5-Methylimidazol-1-yl)propanoic acid
CID 82512079
2-Amino-4-methylsulfanylbutanoic acid;1-ethyl-3-methylimidazol-3-ium
CID 87299781
(2S)-2-amino-4-methylsulfanylbutanoic acid;1-ethyl-3-methylimidazol-3-ium
CID 87299783
2-amino-3-[(2S)-2-(3-aminopropylamino)-3-(3-methylimidazol-4-yl)propanoyl]sulfanylpropanoic acid
CID 89922095
(2R)-2-(5-methyl-1H-imidazol-2-yl)-1,3-thiazolidine-4-carboxylic acid
CID 90834520
(2S)-2-amino-4-[(1-methylimidazol-4-yl)methylsulfamoyl]butanoic acid
CID 123296554
(2R)-2-[[3-(1H-imidazol-5-ylmethylsulfanyl)-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 139669806

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid (CID 66152836) is 2-amino-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid is CCCn1cncc1CSCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid?
The InChIKey is UTGYHRAOXUUWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-2-3-13-7-12-4-8(13)5-16-6-9(11)10(14)15/h4,7,9H,2-3,5-6,11H2,1H3,(H,14,15).
What are the key properties of 2-amino-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid?
2-amino-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid has a molecular weight of 243.33 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 66152836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).