(2S)-2,3-diaminopropanoic acid;2-(4-methylpiperazin-1-yl)ethanamine;2,2,2-trifluoroacetic acid

C12H26F3N5O4 — CID 131740715

IUPAC(2S)-2,3-diaminopropanoic acid;2-(4-methylpiperazin-1-yl)ethanamine;2,2,2-trifluoroacetic acid
SMILESCN1CCN(CCN)CC1.NC[C@H](N)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H17N3.C3H8N2O2.C2HF3O2/c1-9-4-6-10(3-2-8)7-5-9;4-1-2(5)3(6)7;3-2(4,5)1(6)7/h2-8H2,1H3;2H,1,4-5H2,(H,6,7);(H,6,7)/t;2-;/m.0./s1
InChIKeyAGMAQXCJPZFKNN-TYOUJGAFSA-N
MW361.37 g/mol
LogP-1.82
Rot. Bonds4

About (2S)-2,3-diaminopropanoic acid;2-(4-methylpiperazin-1-yl)ethanamine;2,2,2-trifluoroacetic acid

(2S)-2,3-diaminopropanoic acid;2-(4-methylpiperazin-1-yl)ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 131740715) has the molecular formula C12H26F3N5O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is (2S)-2,3-diaminopropanoic acid;2-(4-methylpiperazin-1-yl)ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2,3-diaminopropanoic acid;2-(4-methylpiperazin-1-yl)ethanamine;2,2,2-trifluoroacetic acid
PubChem CID131740715
Molecular FormulaC12H26F3N5O4
Molecular Weight361.37 g/mol
Exact Mass361.19
IUPAC Name(2S)-2,3-diaminopropanoic acid;2-(4-methylpiperazin-1-yl)ethanamine;2,2,2-trifluoroacetic acid
SMILESCN1CCN(CCN)CC1.NC[C@H](N)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H17N3.C3H8N2O2.C2HF3O2/c1-9-4-6-10(3-2-8)7-5-9;4-1-2(5)3(6)7;3-2(4,5)1(6)7/h2-8H2,1H3;2H,1,4-5H2,(H,6,7);(H,6,7)/t;2-;/m.0./s1
InChIKeyAGMAQXCJPZFKNN-TYOUJGAFSA-N
XLogP-1.82
TPSA159.14 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 5-1.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-diaminopropanoic acid;2-(4-methylpiperazin-1-yl)ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2,3-diaminopropanoic acid;2-(4-methylpiperazin-1-yl)ethanamine;2,2,2-trifluoroacetic acid (CID 131740715) is (2S)-2,3-diaminopropanoic acid;2-(4-methylpiperazin-1-yl)ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2,3-diaminopropanoic acid;2-(4-methylpiperazin-1-yl)ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2,3-diaminopropanoic acid;2-(4-methylpiperazin-1-yl)ethanamine;2,2,2-trifluoroacetic acid is CN1CCN(CCN)CC1.NC[C@H](N)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2,3-diaminopropanoic acid;2-(4-methylpiperazin-1-yl)ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is AGMAQXCJPZFKNN-TYOUJGAFSA-N. The full InChI is InChI=1S/C7H17N3.C3H8N2O2.C2HF3O2/c1-9-4-6-10(3-2-8)7-5-9;4-1-2(5)3(6)7;3-2(4,5)1(6)7/h2-8H2,1H3;2H,1,4-5H2,(H,6,7);(H,6,7)/t;2-;/m.0./s1.
What are the key properties of (2S)-2,3-diaminopropanoic acid;2-(4-methylpiperazin-1-yl)ethanamine;2,2,2-trifluoroacetic acid?
(2S)-2,3-diaminopropanoic acid;2-(4-methylpiperazin-1-yl)ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 361.37 g/mol, XLogP of -1.82, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-diaminopropanoic acid;2-(4-methylpiperazin-1-yl)ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131740715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).