(2S)-2-azaniumyl-3-(3-methylimidazol-4-yl)propanoate

C7H11N3O2 — CID 6971061

IUPAC(2S)-2-azaniumyl-3-(3-methylimidazol-4-yl)propanoate
SMILESCn1cncc1C[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyJDHILDINMRGULE-LURJTMIESA-N
MW169.18 g/mol
LogP-2.68
Rot. Bonds3

About (2S)-2-azaniumyl-3-(3-methylimidazol-4-yl)propanoate

(2S)-2-azaniumyl-3-(3-methylimidazol-4-yl)propanoate (PubChem CID 6971061) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-(3-methylimidazol-4-yl)propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-(3-methylimidazol-4-yl)propanoate
PubChem CID6971061
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name(2S)-2-azaniumyl-3-(3-methylimidazol-4-yl)propanoate
SMILESCn1cncc1C[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyJDHILDINMRGULE-LURJTMIESA-N
XLogP-2.68
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-2.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-(3-methylimidazol-4-yl)propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-(3-methylimidazol-4-yl)propanoate (CID 6971061) is (2S)-2-azaniumyl-3-(3-methylimidazol-4-yl)propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-(3-methylimidazol-4-yl)propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-(3-methylimidazol-4-yl)propanoate is Cn1cncc1C[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-(3-methylimidazol-4-yl)propanoate?
The InChIKey is JDHILDINMRGULE-LURJTMIESA-N. The full InChI is InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-(3-methylimidazol-4-yl)propanoate?
(2S)-2-azaniumyl-3-(3-methylimidazol-4-yl)propanoate has a molecular weight of 169.18 g/mol, XLogP of -2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-(3-methylimidazol-4-yl)propanoate is sourced from PubChem (CID 6971061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).