(2S)-2-amino-3-(1-ethylimidazol-4-yl)propanoic acid

C8H13N3O2 — CID 15593187

IUPAC(2S)-2-amino-3-(1-ethylimidazol-4-yl)propanoic acid
SMILESCCn1cnc(C[C@H](N)C(=O)O)c1
InChIInChI=1S/C8H13N3O2/c1-2-11-4-6(10-5-11)3-7(9)8(12)13/h4-5,7H,2-3,9H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyOAXCYOTUTFGTCJ-ZETCQYMHSA-N
MW183.21 g/mol
LogP-0.14
Rot. Bonds4

About (2S)-2-amino-3-(1-ethylimidazol-4-yl)propanoic acid

(2S)-2-amino-3-(1-ethylimidazol-4-yl)propanoic acid (PubChem CID 15593187) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-ethylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-ethylimidazol-4-yl)propanoic acid
PubChem CID15593187
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name(2S)-2-amino-3-(1-ethylimidazol-4-yl)propanoic acid
SMILESCCn1cnc(C[C@H](N)C(=O)O)c1
InChIInChI=1S/C8H13N3O2/c1-2-11-4-6(10-5-11)3-7(9)8(12)13/h4-5,7H,2-3,9H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyOAXCYOTUTFGTCJ-ZETCQYMHSA-N
XLogP-0.14
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-ethylimidazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(1-ethylimidazol-4-yl)propanoic acid (CID 15593187) is (2S)-2-amino-3-(1-ethylimidazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(1-ethylimidazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(1-ethylimidazol-4-yl)propanoic acid is CCn1cnc(C[C@H](N)C(=O)O)c1.
What is the InChIKey of (2S)-2-amino-3-(1-ethylimidazol-4-yl)propanoic acid?
The InChIKey is OAXCYOTUTFGTCJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-2-11-4-6(10-5-11)3-7(9)8(12)13/h4-5,7H,2-3,9H2,1H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1-ethylimidazol-4-yl)propanoic acid?
(2S)-2-amino-3-(1-ethylimidazol-4-yl)propanoic acid has a molecular weight of 183.21 g/mol, XLogP of -0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-ethylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 15593187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).