(4S)-4-amino-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

C14H22F3N3O7 — CID 66771955

IUPAC(4S)-4-amino-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@@H](N)CCC(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H21N3O5.C2HF3O2/c1-2-20-12(19)15-7-5-14(6-8-15)11(18)9(13)3-4-10(16)17;3-2(4,5)1(6)7/h9H,2-8,13H2,1H3,(H,16,17);(H,6,7)/t9-;/m0./s1
InChIKeyQMBRFODLYXOLIH-FVGYRXGTSA-N
MW401.34 g/mol
LogP0.11
Rot. Bonds5

About (4S)-4-amino-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

(4S)-4-amino-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 66771955) has the molecular formula C14H22F3N3O7 and a molecular weight of 401.34 g/mol. Its IUPAC name is (4S)-4-amino-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID66771955
Molecular FormulaC14H22F3N3O7
Molecular Weight401.34 g/mol
Exact Mass401.14
IUPAC Name(4S)-4-amino-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@@H](N)CCC(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H21N3O5.C2HF3O2/c1-2-20-12(19)15-7-5-14(6-8-15)11(18)9(13)3-4-10(16)17;3-2(4,5)1(6)7/h9H,2-8,13H2,1H3,(H,16,17);(H,6,7)/t9-;/m0./s1
InChIKeyQMBRFODLYXOLIH-FVGYRXGTSA-N
XLogP0.11
TPSA150.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S)-4-amino-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (CID 66771955) is (4S)-4-amino-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S)-4-amino-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S)-4-amino-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is CCOC(=O)N1CCN(C(=O)[C@@H](N)CCC(=O)O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (4S)-4-amino-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QMBRFODLYXOLIH-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H21N3O5.C2HF3O2/c1-2-20-12(19)15-7-5-14(6-8-15)11(18)9(13)3-4-10(16)17;3-2(4,5)1(6)7/h9H,2-8,13H2,1H3,(H,16,17);(H,6,7)/t9-;/m0./s1.
What are the key properties of (4S)-4-amino-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
(4S)-4-amino-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 401.34 g/mol, XLogP of 0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66771955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).