(2S)-2,3-diaminopropanoic acid;2-(1H-imidazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid

C10H18F3N5O4 — CID 131740705

IUPAC(2S)-2,3-diaminopropanoic acid;2-(1H-imidazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid
SMILESNCCc1ncc[nH]1.NC[C@H](N)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H9N3.C3H8N2O2.C2HF3O2/c6-2-1-5-7-3-4-8-5;4-1-2(5)3(6)7;3-2(4,5)1(6)7/h3-4H,1-2,6H2,(H,7,8);2H,1,4-5H2,(H,6,7);(H,6,7)/t;2-;/m.0./s1
InChIKeyKYOYAJRDOKNPGP-TYOUJGAFSA-N
MW329.28 g/mol
LogP-1.10
Rot. Bonds4

About (2S)-2,3-diaminopropanoic acid;2-(1H-imidazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid

(2S)-2,3-diaminopropanoic acid;2-(1H-imidazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 131740705) has the molecular formula C10H18F3N5O4 and a molecular weight of 329.28 g/mol. Its IUPAC name is (2S)-2,3-diaminopropanoic acid;2-(1H-imidazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2,3-diaminopropanoic acid;2-(1H-imidazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid
PubChem CID131740705
Molecular FormulaC10H18F3N5O4
Molecular Weight329.28 g/mol
Exact Mass329.13
IUPAC Name(2S)-2,3-diaminopropanoic acid;2-(1H-imidazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid
SMILESNCCc1ncc[nH]1.NC[C@H](N)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H9N3.C3H8N2O2.C2HF3O2/c6-2-1-5-7-3-4-8-5;4-1-2(5)3(6)7;3-2(4,5)1(6)7/h3-4H,1-2,6H2,(H,7,8);2H,1,4-5H2,(H,6,7);(H,6,7)/t;2-;/m.0./s1
InChIKeyKYOYAJRDOKNPGP-TYOUJGAFSA-N
XLogP-1.10
TPSA181.34 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.28
LogP ≤ 5-1.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-diaminopropanoic acid;2-(1H-imidazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2,3-diaminopropanoic acid;2-(1H-imidazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid (CID 131740705) is (2S)-2,3-diaminopropanoic acid;2-(1H-imidazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2,3-diaminopropanoic acid;2-(1H-imidazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2,3-diaminopropanoic acid;2-(1H-imidazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid is NCCc1ncc[nH]1.NC[C@H](N)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2,3-diaminopropanoic acid;2-(1H-imidazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is KYOYAJRDOKNPGP-TYOUJGAFSA-N. The full InChI is InChI=1S/C5H9N3.C3H8N2O2.C2HF3O2/c6-2-1-5-7-3-4-8-5;4-1-2(5)3(6)7;3-2(4,5)1(6)7/h3-4H,1-2,6H2,(H,7,8);2H,1,4-5H2,(H,6,7);(H,6,7)/t;2-;/m.0./s1.
What are the key properties of (2S)-2,3-diaminopropanoic acid;2-(1H-imidazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid?
(2S)-2,3-diaminopropanoic acid;2-(1H-imidazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 329.28 g/mol, XLogP of -1.10, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-diaminopropanoic acid;2-(1H-imidazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131740705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).