2-amino-4-[(1-methylimidazol-2-yl)methylsulfanyl]butanoic acid

C9H15N3O2S — CID 60929872

IUPAC2-amino-4-[(1-methylimidazol-2-yl)methylsulfanyl]butanoic acid
SMILESCn1ccnc1CSCCC(N)C(=O)O
InChIInChI=1S/C9H15N3O2S/c1-12-4-3-11-8(12)6-15-5-2-7(10)9(13)14/h3-4,7H,2,5-6,10H2,1H3,(H,13,14)
InChIKeyKXTVJWBWUJXCCY-UHFFFAOYSA-N
MW229.31 g/mol
LogP0.46
Rot. Bonds6

About 2-amino-4-[(1-methylimidazol-2-yl)methylsulfanyl]butanoic acid

2-amino-4-[(1-methylimidazol-2-yl)methylsulfanyl]butanoic acid (PubChem CID 60929872) has the molecular formula C9H15N3O2S and a molecular weight of 229.31 g/mol. Its IUPAC name is 2-amino-4-[(1-methylimidazol-2-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[(1-methylimidazol-2-yl)methylsulfanyl]butanoic acid
PubChem CID60929872
Molecular FormulaC9H15N3O2S
Molecular Weight229.31 g/mol
Exact Mass229.09
IUPAC Name2-amino-4-[(1-methylimidazol-2-yl)methylsulfanyl]butanoic acid
SMILESCn1ccnc1CSCCC(N)C(=O)O
InChIInChI=1S/C9H15N3O2S/c1-12-4-3-11-8(12)6-15-5-2-7(10)9(13)14/h3-4,7H,2,5-6,10H2,1H3,(H,13,14)
InChIKeyKXTVJWBWUJXCCY-UHFFFAOYSA-N
XLogP0.46
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid
CID 46218953
2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]propanoic acid
CID 62738079
2-amino-4-[(1-methyltriazol-4-yl)methylsulfanyl]butanoic acid
CID 107043231
2-(ethylsulfanylmethyl)-1-methylimidazole;platinum(2+);chloride
CID 11567222
4-amino-5-(1-methylimidazol-2-yl)pentanoic acid
CID 62962598
2-methoxycarbonyl-4-(1-methylimidazol-2-yl)butanoic acid
CID 114533149
2-amino-4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)butanoic acid
CID 60929998
3-amino-1-(1-methylimidazol-2-yl)butan-2-one
CID 116551768
ethyl 2-amino-3-(1-methylimidazol-2-yl)propanoate
CID 62961673
2,3-dimethyl-5-(1-methylimidazol-2-yl)pentanoic acid
CID 114532954
(2S)-2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]propanoic acid
CID 107773596
2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butanoic acid
CID 105353121

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(1-methylimidazol-2-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[(1-methylimidazol-2-yl)methylsulfanyl]butanoic acid (CID 60929872) is 2-amino-4-[(1-methylimidazol-2-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[(1-methylimidazol-2-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[(1-methylimidazol-2-yl)methylsulfanyl]butanoic acid is Cn1ccnc1CSCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[(1-methylimidazol-2-yl)methylsulfanyl]butanoic acid?
The InChIKey is KXTVJWBWUJXCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-12-4-3-11-8(12)6-15-5-2-7(10)9(13)14/h3-4,7H,2,5-6,10H2,1H3,(H,13,14).
What are the key properties of 2-amino-4-[(1-methylimidazol-2-yl)methylsulfanyl]butanoic acid?
2-amino-4-[(1-methylimidazol-2-yl)methylsulfanyl]butanoic acid has a molecular weight of 229.31 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(1-methylimidazol-2-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 60929872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).