(E)-4-[[2-[(1,6-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane

C23H43N3O4 — CID 142814093

IUPAC(E)-4-[[2-[(1,6-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
SMILESC/C(=C\CN(C)C(=O)C(NC(=O)C1CCCC(C)N1C)C(C)(C)C)C(=O)O.CCC
InChIInChI=1S/C20H35N3O4.C3H8/c1-13(19(26)27)11-12-22(6)18(25)16(20(3,4)5)21-17(24)15-10-8-9-14(2)23(15)7;1-3-2/h11,14-16H,8-10,12H2,1-7H3,(H,21,24)(H,26,27);3H2,1-2H3/b13-11+;
InChIKeyIXZNOAVJPCTAJB-BNSHTTSQSA-N
MW425.61 g/mol
LogP3.30
Rot. Bonds6

About (E)-4-[[2-[(1,6-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane

(E)-4-[[2-[(1,6-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane (PubChem CID 142814093) has the molecular formula C23H43N3O4 and a molecular weight of 425.61 g/mol. Its IUPAC name is (E)-4-[[2-[(1,6-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane.

Molecular Properties

Compound Name(E)-4-[[2-[(1,6-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
PubChem CID142814093
Molecular FormulaC23H43N3O4
Molecular Weight425.61 g/mol
Exact Mass425.33
IUPAC Name(E)-4-[[2-[(1,6-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
SMILESC/C(=C\CN(C)C(=O)C(NC(=O)C1CCCC(C)N1C)C(C)(C)C)C(=O)O.CCC
InChIInChI=1S/C20H35N3O4.C3H8/c1-13(19(26)27)11-12-22(6)18(25)16(20(3,4)5)21-17(24)15-10-8-9-14(2)23(15)7;1-3-2/h11,14-16H,8-10,12H2,1-7H3,(H,21,24)(H,26,27);3H2,1-2H3/b13-11+;
InChIKeyIXZNOAVJPCTAJB-BNSHTTSQSA-N
XLogP3.30
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.61
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[[2-[(1,6-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane with MolForge

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Related Compounds

(E)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
CID 142814018
(E)-4-[[2-[(5-ethyl-1-methylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
CID 142813397
(E)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 142814014
(4S)-4-[[(2S)-2-[[(2S,6R)-1,6-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91082475
(E)-4-[[3,3-dimethyl-2-[[(2R)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 166894968
(E)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2-methylbut-2-enoic acid;propane
CID 142814129
ethyl (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate
CID 142813617
(E)-4-[[2-[[2-ethyl-2-(ethylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 142813563
(E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 145131370
(E)-4-[[3,3-dimethyl-2-[[2-methyl-2-(methylamino)-4-sulfanylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
CID 143023652
(E)-4-[[2-[(3-fluoro-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 145131420
(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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-[(1,6-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane?
The IUPAC name of (E)-4-[[2-[(1,6-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane (CID 142814093) is (E)-4-[[2-[(1,6-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane.
What is the SMILES notation for (E)-4-[[2-[(1,6-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane?
The canonical SMILES for (E)-4-[[2-[(1,6-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane is C/C(=C\CN(C)C(=O)C(NC(=O)C1CCCC(C)N1C)C(C)(C)C)C(=O)O.CCC.
What is the InChIKey of (E)-4-[[2-[(1,6-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane?
The InChIKey is IXZNOAVJPCTAJB-BNSHTTSQSA-N. The full InChI is InChI=1S/C20H35N3O4.C3H8/c1-13(19(26)27)11-12-22(6)18(25)16(20(3,4)5)21-17(24)15-10-8-9-14(2)23(15)7;1-3-2/h11,14-16H,8-10,12H2,1-7H3,(H,21,24)(H,26,27);3H2,1-2H3/b13-11+;.
What are the key properties of (E)-4-[[2-[(1,6-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane?
(E)-4-[[2-[(1,6-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane has a molecular weight of 425.61 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-[(1,6-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane is sourced from PubChem (CID 142814093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).