(2S)-2-[4-(dimethylamino)but-2-ynoyl-methylamino]propanoic acid;2,2,2-trifluoroacetaldehyde

C12H17F3N2O4 — CID 175868877

IUPAC(2S)-2-[4-(dimethylamino)but-2-ynoyl-methylamino]propanoic acid;2,2,2-trifluoroacetaldehyde
SMILESC[C@@H](C(=O)O)N(C)C(=O)C#CCN(C)C.O=CC(F)(F)F
InChIInChI=1S/C10H16N2O3.C2HF3O/c1-8(10(14)15)12(4)9(13)6-5-7-11(2)3;3-2(4,5)1-6/h8H,7H2,1-4H3,(H,14,15);1H/t8-;/m0./s1
InChIKeyOGLJNRYSBQGUDO-QRPNPIFTSA-N
MW310.27 g/mol
LogP0.23
Rot. Bonds3

About (2S)-2-[4-(dimethylamino)but-2-ynoyl-methylamino]propanoic acid;2,2,2-trifluoroacetaldehyde

(2S)-2-[4-(dimethylamino)but-2-ynoyl-methylamino]propanoic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 175868877) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is (2S)-2-[4-(dimethylamino)but-2-ynoyl-methylamino]propanoic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name(2S)-2-[4-(dimethylamino)but-2-ynoyl-methylamino]propanoic acid;2,2,2-trifluoroacetaldehyde
PubChem CID175868877
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name(2S)-2-[4-(dimethylamino)but-2-ynoyl-methylamino]propanoic acid;2,2,2-trifluoroacetaldehyde
SMILESC[C@@H](C(=O)O)N(C)C(=O)C#CCN(C)C.O=CC(F)(F)F
InChIInChI=1S/C10H16N2O3.C2HF3O/c1-8(10(14)15)12(4)9(13)6-5-7-11(2)3;3-2(4,5)1-6/h8H,7H2,1-4H3,(H,14,15);1H/t8-;/m0./s1
InChIKeyOGLJNRYSBQGUDO-QRPNPIFTSA-N
XLogP0.23
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(dimethylamino)but-2-ynoyl-methylamino]propanoic acid;2,2,2-trifluoroacetaldehyde?
The IUPAC name of (2S)-2-[4-(dimethylamino)but-2-ynoyl-methylamino]propanoic acid;2,2,2-trifluoroacetaldehyde (CID 175868877) is (2S)-2-[4-(dimethylamino)but-2-ynoyl-methylamino]propanoic acid;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for (2S)-2-[4-(dimethylamino)but-2-ynoyl-methylamino]propanoic acid;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for (2S)-2-[4-(dimethylamino)but-2-ynoyl-methylamino]propanoic acid;2,2,2-trifluoroacetaldehyde is C[C@@H](C(=O)O)N(C)C(=O)C#CCN(C)C.O=CC(F)(F)F.
What is the InChIKey of (2S)-2-[4-(dimethylamino)but-2-ynoyl-methylamino]propanoic acid;2,2,2-trifluoroacetaldehyde?
The InChIKey is OGLJNRYSBQGUDO-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H16N2O3.C2HF3O/c1-8(10(14)15)12(4)9(13)6-5-7-11(2)3;3-2(4,5)1-6/h8H,7H2,1-4H3,(H,14,15);1H/t8-;/m0./s1.
What are the key properties of (2S)-2-[4-(dimethylamino)but-2-ynoyl-methylamino]propanoic acid;2,2,2-trifluoroacetaldehyde?
(2S)-2-[4-(dimethylamino)but-2-ynoyl-methylamino]propanoic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 310.27 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(dimethylamino)but-2-ynoyl-methylamino]propanoic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 175868877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).