(2S)-3-(1H-imidazol-5-yl)-2-(pyridin-2-ylmethylamino)propanoic acid

C12H14N4O2 — CID 10501792

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-(pyridin-2-ylmethylamino)propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)NCc1ccccn1
InChIInChI=1S/C12H14N4O2/c17-12(18)11(5-10-6-13-8-16-10)15-7-9-3-1-2-4-14-9/h1-4,6,8,11,15H,5,7H2,(H,13,16)(H,17,18)/t11-/m0/s1
InChIKeyKZPFBQBGPKDWJY-NSHDSACASA-N
MW246.27 g/mol
LogP0.59
Rot. Bonds6

About (2S)-3-(1H-imidazol-5-yl)-2-(pyridin-2-ylmethylamino)propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-(pyridin-2-ylmethylamino)propanoic acid (PubChem CID 10501792) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-(pyridin-2-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-(pyridin-2-ylmethylamino)propanoic acid
PubChem CID10501792
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-(pyridin-2-ylmethylamino)propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)NCc1ccccn1
InChIInChI=1S/C12H14N4O2/c17-12(18)11(5-10-6-13-8-16-10)15-7-9-3-1-2-4-14-9/h1-4,6,8,11,15H,5,7H2,(H,13,16)(H,17,18)/t11-/m0/s1
InChIKeyKZPFBQBGPKDWJY-NSHDSACASA-N
XLogP0.59
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(pyridin-2-ylmethylamino)propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(pyridin-2-ylmethylamino)propanoic acid (CID 10501792) is (2S)-3-(1H-imidazol-5-yl)-2-(pyridin-2-ylmethylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-(pyridin-2-ylmethylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-(pyridin-2-ylmethylamino)propanoic acid is O=C(O)[C@H](Cc1cnc[nH]1)NCc1ccccn1.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-(pyridin-2-ylmethylamino)propanoic acid?
The InChIKey is KZPFBQBGPKDWJY-NSHDSACASA-N. The full InChI is InChI=1S/C12H14N4O2/c17-12(18)11(5-10-6-13-8-16-10)15-7-9-3-1-2-4-14-9/h1-4,6,8,11,15H,5,7H2,(H,13,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-(pyridin-2-ylmethylamino)propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-(pyridin-2-ylmethylamino)propanoic acid has a molecular weight of 246.27 g/mol, XLogP of 0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-(pyridin-2-ylmethylamino)propanoic acid is sourced from PubChem (CID 10501792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).