(2S)-2,3-diaminopropanoic acid;2-imidazol-1-ylethanamine;2,2,2-trifluoroacetic acid

C10H18F3N5O4 — CID 131740703

IUPAC(2S)-2,3-diaminopropanoic acid;2-imidazol-1-ylethanamine;2,2,2-trifluoroacetic acid
SMILESNCCn1ccnc1.NC[C@H](N)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H9N3.C3H8N2O2.C2HF3O2/c6-1-3-8-4-2-7-5-8;4-1-2(5)3(6)7;3-2(4,5)1(6)7/h2,4-5H,1,3,6H2;2H,1,4-5H2,(H,6,7);(H,6,7)/t;2-;/m.0./s1
InChIKeyULIFVJRMTJYDMY-TYOUJGAFSA-N
MW329.28 g/mol
LogP-1.17
Rot. Bonds4

About (2S)-2,3-diaminopropanoic acid;2-imidazol-1-ylethanamine;2,2,2-trifluoroacetic acid

(2S)-2,3-diaminopropanoic acid;2-imidazol-1-ylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 131740703) has the molecular formula C10H18F3N5O4 and a molecular weight of 329.28 g/mol. Its IUPAC name is (2S)-2,3-diaminopropanoic acid;2-imidazol-1-ylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2,3-diaminopropanoic acid;2-imidazol-1-ylethanamine;2,2,2-trifluoroacetic acid
PubChem CID131740703
Molecular FormulaC10H18F3N5O4
Molecular Weight329.28 g/mol
Exact Mass329.13
IUPAC Name(2S)-2,3-diaminopropanoic acid;2-imidazol-1-ylethanamine;2,2,2-trifluoroacetic acid
SMILESNCCn1ccnc1.NC[C@H](N)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H9N3.C3H8N2O2.C2HF3O2/c6-1-3-8-4-2-7-5-8;4-1-2(5)3(6)7;3-2(4,5)1(6)7/h2,4-5H,1,3,6H2;2H,1,4-5H2,(H,6,7);(H,6,7)/t;2-;/m.0./s1
InChIKeyULIFVJRMTJYDMY-TYOUJGAFSA-N
XLogP-1.17
TPSA170.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 5-1.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

1-Ethyl-3-methylimidazolium (S)-2-aminopropionate
CID 55270442
3-(1H-Imidazol-1-yl)alanine
CID 12311021
4,4-difluoro-3-(1H-imidazol-1-yl)butanoic acid
CID 132347029
(S)-2-amino-3-(1H-imidazol-1-yl)propanoic acid
CID 12311022
3,3-Difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)propanoic acid
CID 87199212
H-Dap 2-(1H-imidazole-2-yl)-ethylamine TFA salt
CID 131740705
2-Amino-2-(fluoromethyl)-3-(5-iodoimidazol-1-yl)propanoic acid
CID 140334869
2-Amino-2-[(5-chloroimidazol-1-yl)methyl]-3,3-difluoropropanoic acid
CID 140334870
2-Amino-2-[(5-bromoimidazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 140334873
2-Amino-3,3-difluoro-2-[(5-fluoroimidazol-1-yl)methyl]propanoic acid
CID 140334880
2-Amino-3-fluoro-2-[(5-fluoroimidazol-1-yl)methyl]propanoic acid
CID 140334889
3-(3-Methylimidazol-3-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate
CID 141130201

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-diaminopropanoic acid;2-imidazol-1-ylethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2,3-diaminopropanoic acid;2-imidazol-1-ylethanamine;2,2,2-trifluoroacetic acid (CID 131740703) is (2S)-2,3-diaminopropanoic acid;2-imidazol-1-ylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2,3-diaminopropanoic acid;2-imidazol-1-ylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2,3-diaminopropanoic acid;2-imidazol-1-ylethanamine;2,2,2-trifluoroacetic acid is NCCn1ccnc1.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-imidazol-1-ylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is ULIFVJRMTJYDMY-TYOUJGAFSA-N. The full InChI is InChI=1S/C5H9N3.C3H8N2O2.C2HF3O2/c6-1-3-8-4-2-7-5-8;4-1-2(5)3(6)7;3-2(4,5)1(6)7/h2,4-5H,1,3,6H2;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-imidazol-1-ylethanamine;2,2,2-trifluoroacetic acid?
(2S)-2,3-diaminopropanoic acid;2-imidazol-1-ylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 329.28 g/mol, XLogP of -1.17, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-diaminopropanoic acid;2-imidazol-1-ylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131740703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).