(2S)-2-amino-3-[1-(1H-imidazol-2-yl)imidazol-4-yl]propanoic acid

C9H11N5O2 — CID 57297003

IUPAC(2S)-2-amino-3-[1-(1H-imidazol-2-yl)imidazol-4-yl]propanoic acid
SMILESN[C@@H](Cc1cn(-c2ncc[nH]2)cn1)C(=O)O
InChIInChI=1S/C9H11N5O2/c10-7(8(15)16)3-6-4-14(5-13-6)9-11-1-2-12-9/h1-2,4-5,7H,3,10H2,(H,11,12)(H,15,16)/t7-/m0/s1
InChIKeyPVTMFRNETQZHJH-ZETCQYMHSA-N
MW221.22 g/mol
LogP-0.45
Rot. Bonds4

About (2S)-2-amino-3-[1-(1H-imidazol-2-yl)imidazol-4-yl]propanoic acid

(2S)-2-amino-3-[1-(1H-imidazol-2-yl)imidazol-4-yl]propanoic acid (PubChem CID 57297003) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is (2S)-2-amino-3-[1-(1H-imidazol-2-yl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[1-(1H-imidazol-2-yl)imidazol-4-yl]propanoic acid
PubChem CID57297003
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Name(2S)-2-amino-3-[1-(1H-imidazol-2-yl)imidazol-4-yl]propanoic acid
SMILESN[C@@H](Cc1cn(-c2ncc[nH]2)cn1)C(=O)O
InChIInChI=1S/C9H11N5O2/c10-7(8(15)16)3-6-4-14(5-13-6)9-11-1-2-12-9/h1-2,4-5,7H,3,10H2,(H,11,12)(H,15,16)/t7-/m0/s1
InChIKeyPVTMFRNETQZHJH-ZETCQYMHSA-N
XLogP-0.45
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[1-(1H-imidazol-2-yl)imidazol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[1-(1H-imidazol-2-yl)imidazol-4-yl]propanoic acid (CID 57297003) is (2S)-2-amino-3-[1-(1H-imidazol-2-yl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[1-(1H-imidazol-2-yl)imidazol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[1-(1H-imidazol-2-yl)imidazol-4-yl]propanoic acid is N[C@@H](Cc1cn(-c2ncc[nH]2)cn1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[1-(1H-imidazol-2-yl)imidazol-4-yl]propanoic acid?
The InChIKey is PVTMFRNETQZHJH-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11N5O2/c10-7(8(15)16)3-6-4-14(5-13-6)9-11-1-2-12-9/h1-2,4-5,7H,3,10H2,(H,11,12)(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-[1-(1H-imidazol-2-yl)imidazol-4-yl]propanoic acid?
(2S)-2-amino-3-[1-(1H-imidazol-2-yl)imidazol-4-yl]propanoic acid has a molecular weight of 221.22 g/mol, XLogP of -0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[1-(1H-imidazol-2-yl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 57297003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).