(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate

C12H16F3N3O5 — CID 123560838

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESNCCCC[C@H](NC(=O)C(F)(F)F)C(=O)On1c(O)ccc1O
InChIInChI=1S/C12H16F3N3O5/c13-12(14,15)11(22)17-7(3-1-2-6-16)10(21)23-18-8(19)4-5-9(18)20/h4-5,7,19-20H,1-3,6,16H2,(H,17,22)/t7-/m0/s1
InChIKeyUSIWDHDHRVPNDU-ZETCQYMHSA-N
MW339.27 g/mol
LogP0.03
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 123560838) has the molecular formula C12H16F3N3O5 and a molecular weight of 339.27 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID123560838
Molecular FormulaC12H16F3N3O5
Molecular Weight339.27 g/mol
Exact Mass339.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESNCCCC[C@H](NC(=O)C(F)(F)F)C(=O)On1c(O)ccc1O
InChIInChI=1S/C12H16F3N3O5/c13-12(14,15)11(22)17-7(3-1-2-6-16)10(21)23-18-8(19)4-5-9(18)20/h4-5,7,19-20H,1-3,6,16H2,(H,17,22)/t7-/m0/s1
InChIKeyUSIWDHDHRVPNDU-ZETCQYMHSA-N
XLogP0.03
TPSA126.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-6-amino-2-(2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53646830
(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
(2S)-5-amino-2-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54113363
(2,5-Dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 54539923
(2,5-Dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54125299
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54565824
(2,5-Dihydroxypyrrol-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate
CID 90785219
(2,5-Dihydroxypyrrol-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 90885722
(2,5-Dihydroxypyrrol-1-yl) 3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90957654
N-[13-(2,5-dihydroxypyrrol-1-yl)-12-oxotridecyl]-2,2,2-trifluoroacetamide
CID 91303808
N-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-hydroxyhexyl]-2,2,2-trifluoroacetamide
CID 91392457
(2,5-Dihydroxypyrrol-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 91465498

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 123560838) is (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate is NCCCC[C@H](NC(=O)C(F)(F)F)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is USIWDHDHRVPNDU-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16F3N3O5/c13-12(14,15)11(22)17-7(3-1-2-6-16)10(21)23-18-8(19)4-5-9(18)20/h4-5,7,19-20H,1-3,6,16H2,(H,17,22)/t7-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 339.27 g/mol, XLogP of 0.03, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 123560838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).