(E)-5-[[3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylpent-3-enoic acid

C21H34F3N3O4 — CID 143023674

IUPAC(E)-5-[[3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylpent-3-enoic acid
SMILESC/C(=C\CN(C)C(=O)C(NC(=O)[C@H]1CCCCN1CC(F)(F)F)C(C)(C)C)CC(=O)O
InChIInChI=1S/C21H34F3N3O4/c1-14(12-16(28)29)9-11-26(5)19(31)17(20(2,3)4)25-18(30)15-8-6-7-10-27(15)13-21(22,23)24/h9,15,17H,6-8,10-13H2,1-5H3,(H,25,30)(H,28,29)/b14-9+/t15-,17?/m1/s1
InChIKeyAFOFUBHYNFOABC-IAKAMXPASA-N
MW449.51 g/mol
LogP2.81
Rot. Bonds8

About (E)-5-[[3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylpent-3-enoic acid

(E)-5-[[3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylpent-3-enoic acid (PubChem CID 143023674) has the molecular formula C21H34F3N3O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is (E)-5-[[3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylpent-3-enoic acid.

Molecular Properties

Compound Name(E)-5-[[3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylpent-3-enoic acid
PubChem CID143023674
Molecular FormulaC21H34F3N3O4
Molecular Weight449.51 g/mol
Exact Mass449.25
IUPAC Name(E)-5-[[3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylpent-3-enoic acid
SMILESC/C(=C\CN(C)C(=O)C(NC(=O)[C@H]1CCCCN1CC(F)(F)F)C(C)(C)C)CC(=O)O
InChIInChI=1S/C21H34F3N3O4/c1-14(12-16(28)29)9-11-26(5)19(31)17(20(2,3)4)25-18(30)15-8-6-7-10-27(15)13-21(22,23)24/h9,15,17H,6-8,10-13H2,1-5H3,(H,25,30)(H,28,29)/b14-9+/t15-,17?/m1/s1
InChIKeyAFOFUBHYNFOABC-IAKAMXPASA-N
XLogP2.81
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[[3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylpent-3-enoic acid?
The IUPAC name of (E)-5-[[3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylpent-3-enoic acid (CID 143023674) is (E)-5-[[3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylpent-3-enoic acid.
What is the SMILES notation for (E)-5-[[3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylpent-3-enoic acid?
The canonical SMILES for (E)-5-[[3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylpent-3-enoic acid is C/C(=C\CN(C)C(=O)C(NC(=O)[C@H]1CCCCN1CC(F)(F)F)C(C)(C)C)CC(=O)O.
What is the InChIKey of (E)-5-[[3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylpent-3-enoic acid?
The InChIKey is AFOFUBHYNFOABC-IAKAMXPASA-N. The full InChI is InChI=1S/C21H34F3N3O4/c1-14(12-16(28)29)9-11-26(5)19(31)17(20(2,3)4)25-18(30)15-8-6-7-10-27(15)13-21(22,23)24/h9,15,17H,6-8,10-13H2,1-5H3,(H,25,30)(H,28,29)/b14-9+/t15-,17?/m1/s1.
What are the key properties of (E)-5-[[3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylpent-3-enoic acid?
(E)-5-[[3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylpent-3-enoic acid has a molecular weight of 449.51 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[[3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylpent-3-enoic acid is sourced from PubChem (CID 143023674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).