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

C10H13F3N4O6 — CID 175991679

IUPAC(2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid
SMILESN[C@@H](CCCn1ccnc1[N+](=O)[O-])C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H12N4O4.C2HF3O2/c9-6(7(13)14)2-1-4-11-5-3-10-8(11)12(15)16;3-2(4,5)1(6)7/h3,5-6H,1-2,4,9H2,(H,13,14);(H,6,7)/t6-;/m0./s1
InChIKeyLRIRYOLPJZOCEI-RGMNGODLSA-N
MW342.23 g/mol
LogP0.62
Rot. Bonds6

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

(2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 175991679) has the molecular formula C10H13F3N4O6 and a molecular weight of 342.23 g/mol. Its IUPAC name is (2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID175991679
Molecular FormulaC10H13F3N4O6
Molecular Weight342.23 g/mol
Exact Mass342.08
IUPAC Name(2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid
SMILESN[C@@H](CCCn1ccnc1[N+](=O)[O-])C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H12N4O4.C2HF3O2/c9-6(7(13)14)2-1-4-11-5-3-10-8(11)12(15)16;3-2(4,5)1(6)7/h3,5-6H,1-2,4,9H2,(H,13,14);(H,6,7)/t6-;/m0./s1
InChIKeyLRIRYOLPJZOCEI-RGMNGODLSA-N
XLogP0.62
TPSA161.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid (CID 175991679) is (2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid is N[C@@H](CCCn1ccnc1[N+](=O)[O-])C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LRIRYOLPJZOCEI-RGMNGODLSA-N. The full InChI is InChI=1S/C8H12N4O4.C2HF3O2/c9-6(7(13)14)2-1-4-11-5-3-10-8(11)12(15)16;3-2(4,5)1(6)7/h3,5-6H,1-2,4,9H2,(H,13,14);(H,6,7)/t6-;/m0./s1.
What are the key properties of (2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 342.23 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175991679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).