(2S)-2-amino-3-(1-purin-9-ylimidazol-4-yl)propanoic acid

C11H11N7O2 — CID 123937886

IUPAC(2S)-2-amino-3-(1-purin-9-ylimidazol-4-yl)propanoic acid
SMILESN[C@@H](Cc1cn(-n2cnc3cncnc32)cn1)C(=O)O
InChIInChI=1S/C11H11N7O2/c12-8(11(19)20)1-7-3-17(5-15-7)18-6-16-9-2-13-4-14-10(9)18/h2-6,8H,1,12H2,(H,19,20)/t8-/m0/s1
InChIKeyFBYUXPVPDSHGDY-QMMMGPOBSA-N
MW273.26 g/mol
LogP-0.71
Rot. Bonds4

About (2S)-2-amino-3-(1-purin-9-ylimidazol-4-yl)propanoic acid

(2S)-2-amino-3-(1-purin-9-ylimidazol-4-yl)propanoic acid (PubChem CID 123937886) has the molecular formula C11H11N7O2 and a molecular weight of 273.26 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-purin-9-ylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-purin-9-ylimidazol-4-yl)propanoic acid
PubChem CID123937886
Molecular FormulaC11H11N7O2
Molecular Weight273.26 g/mol
Exact Mass273.10
IUPAC Name(2S)-2-amino-3-(1-purin-9-ylimidazol-4-yl)propanoic acid
SMILESN[C@@H](Cc1cn(-n2cnc3cncnc32)cn1)C(=O)O
InChIInChI=1S/C11H11N7O2/c12-8(11(19)20)1-7-3-17(5-15-7)18-6-16-9-2-13-4-14-10(9)18/h2-6,8H,1,12H2,(H,19,20)/t8-/m0/s1
InChIKeyFBYUXPVPDSHGDY-QMMMGPOBSA-N
XLogP-0.71
TPSA124.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-purin-9-ylimidazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(1-purin-9-ylimidazol-4-yl)propanoic acid (CID 123937886) is (2S)-2-amino-3-(1-purin-9-ylimidazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(1-purin-9-ylimidazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(1-purin-9-ylimidazol-4-yl)propanoic acid is N[C@@H](Cc1cn(-n2cnc3cncnc32)cn1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(1-purin-9-ylimidazol-4-yl)propanoic acid?
The InChIKey is FBYUXPVPDSHGDY-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11N7O2/c12-8(11(19)20)1-7-3-17(5-15-7)18-6-16-9-2-13-4-14-10(9)18/h2-6,8H,1,12H2,(H,19,20)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1-purin-9-ylimidazol-4-yl)propanoic acid?
(2S)-2-amino-3-(1-purin-9-ylimidazol-4-yl)propanoic acid has a molecular weight of 273.26 g/mol, XLogP of -0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-purin-9-ylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 123937886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).