(2S)-2-amino-5-(2-aminoimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid

C10H15F3N4O4 — CID 175991648

IUPAC(2S)-2-amino-5-(2-aminoimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid
SMILESNc1nccn1CCC[C@H](N)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H14N4O2.C2HF3O2/c9-6(7(13)14)2-1-4-12-5-3-11-8(12)10;3-2(4,5)1(6)7/h3,5-6H,1-2,4,9H2,(H2,10,11)(H,13,14);(H,6,7)/t6-;/m0./s1
InChIKeyXEFRQVXYLMHIOF-RGMNGODLSA-N
MW312.25 g/mol
LogP0.29
Rot. Bonds5

About (2S)-2-amino-5-(2-aminoimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-amino-5-(2-aminoimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 175991648) has the molecular formula C10H15F3N4O4 and a molecular weight of 312.25 g/mol. Its IUPAC name is (2S)-2-amino-5-(2-aminoimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(2-aminoimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID175991648
Molecular FormulaC10H15F3N4O4
Molecular Weight312.25 g/mol
Exact Mass312.10
IUPAC Name(2S)-2-amino-5-(2-aminoimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid
SMILESNc1nccn1CCC[C@H](N)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H14N4O2.C2HF3O2/c9-6(7(13)14)2-1-4-12-5-3-11-8(12)10;3-2(4,5)1(6)7/h3,5-6H,1-2,4,9H2,(H2,10,11)(H,13,14);(H,6,7)/t6-;/m0./s1
InChIKeyXEFRQVXYLMHIOF-RGMNGODLSA-N
XLogP0.29
TPSA144.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(2-aminoimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-5-(2-aminoimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid (CID 175991648) is (2S)-2-amino-5-(2-aminoimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-5-(2-aminoimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-5-(2-aminoimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid is Nc1nccn1CCC[C@H](N)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-5-(2-aminoimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XEFRQVXYLMHIOF-RGMNGODLSA-N. The full InChI is InChI=1S/C8H14N4O2.C2HF3O2/c9-6(7(13)14)2-1-4-12-5-3-11-8(12)10;3-2(4,5)1(6)7/h3,5-6H,1-2,4,9H2,(H2,10,11)(H,13,14);(H,6,7)/t6-;/m0./s1.
What are the key properties of (2S)-2-amino-5-(2-aminoimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-amino-5-(2-aminoimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 312.25 g/mol, XLogP of 0.29, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(2-aminoimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175991648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).