(2S)-2,3-diamino-3-(1,5-dimethylimidazol-4-yl)propanoic acid

C8H14N4O2 — CID 67779065

IUPAC(2S)-2,3-diamino-3-(1,5-dimethylimidazol-4-yl)propanoic acid
SMILESCc1c(C(N)[C@H](N)C(=O)O)ncn1C
InChIInChI=1S/C8H14N4O2/c1-4-7(11-3-12(4)2)5(9)6(10)8(13)14/h3,5-6H,9-10H2,1-2H3,(H,13,14)/t5?,6-/m0/s1
InChIKeyFTYNXFNVCWDABT-GDVGLLTNSA-N
MW198.23 g/mol
LogP-0.86
Rot. Bonds3

About (2S)-2,3-diamino-3-(1,5-dimethylimidazol-4-yl)propanoic acid

(2S)-2,3-diamino-3-(1,5-dimethylimidazol-4-yl)propanoic acid (PubChem CID 67779065) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is (2S)-2,3-diamino-3-(1,5-dimethylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2,3-diamino-3-(1,5-dimethylimidazol-4-yl)propanoic acid
PubChem CID67779065
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name(2S)-2,3-diamino-3-(1,5-dimethylimidazol-4-yl)propanoic acid
SMILESCc1c(C(N)[C@H](N)C(=O)O)ncn1C
InChIInChI=1S/C8H14N4O2/c1-4-7(11-3-12(4)2)5(9)6(10)8(13)14/h3,5-6H,9-10H2,1-2H3,(H,13,14)/t5?,6-/m0/s1
InChIKeyFTYNXFNVCWDABT-GDVGLLTNSA-N
XLogP-0.86
TPSA107.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-diamino-3-(1,5-dimethylimidazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2,3-diamino-3-(1,5-dimethylimidazol-4-yl)propanoic acid (CID 67779065) is (2S)-2,3-diamino-3-(1,5-dimethylimidazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2,3-diamino-3-(1,5-dimethylimidazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2,3-diamino-3-(1,5-dimethylimidazol-4-yl)propanoic acid is Cc1c(C(N)[C@H](N)C(=O)O)ncn1C.
What is the InChIKey of (2S)-2,3-diamino-3-(1,5-dimethylimidazol-4-yl)propanoic acid?
The InChIKey is FTYNXFNVCWDABT-GDVGLLTNSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-4-7(11-3-12(4)2)5(9)6(10)8(13)14/h3,5-6H,9-10H2,1-2H3,(H,13,14)/t5?,6-/m0/s1.
What are the key properties of (2S)-2,3-diamino-3-(1,5-dimethylimidazol-4-yl)propanoic acid?
(2S)-2,3-diamino-3-(1,5-dimethylimidazol-4-yl)propanoic acid has a molecular weight of 198.23 g/mol, XLogP of -0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-diamino-3-(1,5-dimethylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 67779065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).