(2S)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid

C14H18F3N3O7 — CID 175290400

IUPAC(2S)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
SMILESNCCCC[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O5.C2HF3O2/c13-6-2-1-3-8(12(19)20)14-9(16)7-15-10(17)4-5-11(15)18;3-2(4,5)1(6)7/h4-5,8H,1-3,6-7,13H2,(H,14,16)(H,19,20);(H,6,7)/t8-;/m0./s1
InChIKeyPZLLPVDSNJVCOS-QRPNPIFTSA-N
MW397.31 g/mol
LogP-0.76
Rot. Bonds8

About (2S)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid

(2S)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 175290400) has the molecular formula C14H18F3N3O7 and a molecular weight of 397.31 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
PubChem CID175290400
Molecular FormulaC14H18F3N3O7
Molecular Weight397.31 g/mol
Exact Mass397.11
IUPAC Name(2S)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
SMILESNCCCC[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O5.C2HF3O2/c13-6-2-1-3-8(12(19)20)14-9(16)7-15-10(17)4-5-11(15)18;3-2(4,5)1(6)7/h4-5,8H,1-3,6-7,13H2,(H,14,16)(H,19,20);(H,6,7)/t8-;/m0./s1
InChIKeyPZLLPVDSNJVCOS-QRPNPIFTSA-N
XLogP-0.76
TPSA167.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Crotonyllysine
CID 22838750
(2S)-6-amino-2-(but-2-enoylamino)hexanoic acid
CID 54183329
2-Amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 57885144
Maleimidocaproyl valine
CID 66850554
N6-(3-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxopropyl)-L-lysine
CID 59776303
6-(2,5-dioxopyrrol-1-yl)-N-methyl-N-[2-(methylamino)ethyl]hexanamide;2,2,2-trifluoroacetic acid
CID 117889789
(2S)-2-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid
CID 118669811
(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid
CID 118669812
(2S)-6-amino-2-[tert-butyl-[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 124091365
2-[[7-(2,5-Dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid
CID 130227293
(2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid
CID 150630095
tert-butyl (2S)-2-[(2-aminoacetyl)amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate;2,2,2-trifluoroacetic acid
CID 154984083

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid (CID 175290400) is (2S)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid is NCCCC[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PZLLPVDSNJVCOS-QRPNPIFTSA-N. The full InChI is InChI=1S/C12H17N3O5.C2HF3O2/c13-6-2-1-3-8(12(19)20)14-9(16)7-15-10(17)4-5-11(15)18;3-2(4,5)1(6)7/h4-5,8H,1-3,6-7,13H2,(H,14,16)(H,19,20);(H,6,7)/t8-;/m0./s1.
What are the key properties of (2S)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid?
(2S)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 397.31 g/mol, XLogP of -0.76, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175290400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).