tert-butyl (2S)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid

C17H24F3N3O7 — CID 145216481

IUPACtert-butyl (2S)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)[C@@H](N)CCC(=O)NCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O5.C2HF3O2/c1-15(2,3)23-14(22)10(16)4-5-11(19)17-8-9-18-12(20)6-7-13(18)21;3-2(4,5)1(6)7/h6-7,10H,4-5,8-9,16H2,1-3H3,(H,17,19);(H,6,7)/t10-;/m0./s1
InChIKeyDREKZZCEFGKEBL-PPHPATTJSA-N
MW439.39 g/mol
LogP0.11
Rot. Bonds7

About tert-butyl (2S)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid

tert-butyl (2S)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid (PubChem CID 145216481) has the molecular formula C17H24F3N3O7 and a molecular weight of 439.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid
PubChem CID145216481
Molecular FormulaC17H24F3N3O7
Molecular Weight439.39 g/mol
Exact Mass439.16
IUPAC Nametert-butyl (2S)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)[C@@H](N)CCC(=O)NCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O5.C2HF3O2/c1-15(2,3)23-14(22)10(16)4-5-11(19)17-8-9-18-12(20)6-7-13(18)21;3-2(4,5)1(6)7/h6-7,10H,4-5,8-9,16H2,1-3H3,(H,17,19);(H,6,7)/t10-;/m0./s1
InChIKeyDREKZZCEFGKEBL-PPHPATTJSA-N
XLogP0.11
TPSA156.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl (2S)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid (CID 145216481) is tert-butyl (2S)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl (2S)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl (2S)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)[C@@H](N)CCC(=O)NCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid?
The InChIKey is DREKZZCEFGKEBL-PPHPATTJSA-N. The full InChI is InChI=1S/C15H23N3O5.C2HF3O2/c1-15(2,3)23-14(22)10(16)4-5-11(19)17-8-9-18-12(20)6-7-13(18)21;3-2(4,5)1(6)7/h6-7,10H,4-5,8-9,16H2,1-3H3,(H,17,19);(H,6,7)/t10-;/m0./s1.
What are the key properties of tert-butyl (2S)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid?
tert-butyl (2S)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid has a molecular weight of 439.39 g/mol, XLogP of 0.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 145216481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).