(2S)-2-amino-3-[2-(1H-imidazol-5-yl)-1H-imidazol-5-yl]propanoic acid

C9H11N5O2 — CID 141207805

IUPAC(2S)-2-amino-3-[2-(1H-imidazol-5-yl)-1H-imidazol-5-yl]propanoic acid
SMILESN[C@@H](Cc1cnc(-c2cnc[nH]2)[nH]1)C(=O)O
InChIInChI=1S/C9H11N5O2/c10-6(9(15)16)1-5-2-12-8(14-5)7-3-11-4-13-7/h2-4,6H,1,10H2,(H,11,13)(H,12,14)(H,15,16)/t6-/m0/s1
InChIKeyFKSYSLKIIUBTMV-LURJTMIESA-N
MW221.22 g/mol
LogP-0.25
Rot. Bonds4

About (2S)-2-amino-3-[2-(1H-imidazol-5-yl)-1H-imidazol-5-yl]propanoic acid

(2S)-2-amino-3-[2-(1H-imidazol-5-yl)-1H-imidazol-5-yl]propanoic acid (PubChem CID 141207805) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-(1H-imidazol-5-yl)-1H-imidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-(1H-imidazol-5-yl)-1H-imidazol-5-yl]propanoic acid
PubChem CID141207805
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Name(2S)-2-amino-3-[2-(1H-imidazol-5-yl)-1H-imidazol-5-yl]propanoic acid
SMILESN[C@@H](Cc1cnc(-c2cnc[nH]2)[nH]1)C(=O)O
InChIInChI=1S/C9H11N5O2/c10-6(9(15)16)1-5-2-12-8(14-5)7-3-11-4-13-7/h2-4,6H,1,10H2,(H,11,13)(H,12,14)(H,15,16)/t6-/m0/s1
InChIKeyFKSYSLKIIUBTMV-LURJTMIESA-N
XLogP-0.25
TPSA120.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-(1H-imidazol-5-yl)-1H-imidazol-5-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-(1H-imidazol-5-yl)-1H-imidazol-5-yl]propanoic acid (CID 141207805) is (2S)-2-amino-3-[2-(1H-imidazol-5-yl)-1H-imidazol-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-(1H-imidazol-5-yl)-1H-imidazol-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-(1H-imidazol-5-yl)-1H-imidazol-5-yl]propanoic acid is N[C@@H](Cc1cnc(-c2cnc[nH]2)[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-(1H-imidazol-5-yl)-1H-imidazol-5-yl]propanoic acid?
The InChIKey is FKSYSLKIIUBTMV-LURJTMIESA-N. The full InChI is InChI=1S/C9H11N5O2/c10-6(9(15)16)1-5-2-12-8(14-5)7-3-11-4-13-7/h2-4,6H,1,10H2,(H,11,13)(H,12,14)(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-3-[2-(1H-imidazol-5-yl)-1H-imidazol-5-yl]propanoic acid?
(2S)-2-amino-3-[2-(1H-imidazol-5-yl)-1H-imidazol-5-yl]propanoic acid has a molecular weight of 221.22 g/mol, XLogP of -0.25, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2-(1H-imidazol-5-yl)-1H-imidazol-5-yl]propanoic acid is sourced from PubChem (CID 141207805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).