(E)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid

C23H41N3O4 — CID 142814014

IUPAC(E)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid
SMILESCCC(CC)N1CCCCC1C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C
InChIInChI=1S/C23H41N3O4/c1-8-17(9-2)26-14-11-10-12-18(26)20(27)24-19(23(4,5)6)21(28)25(7)15-13-16(3)22(29)30/h13,17-19H,8-12,14-15H2,1-7H3,(H,24,27)(H,29,30)/b16-13+
InChIKeyQWDNUMUOUOUANO-DTQAZKPQSA-N
MW423.60 g/mol
LogP3.05
Rot. Bonds9

About (E)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid

(E)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid (PubChem CID 142814014) has the molecular formula C23H41N3O4 and a molecular weight of 423.60 g/mol. Its IUPAC name is (E)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid
PubChem CID142814014
Molecular FormulaC23H41N3O4
Molecular Weight423.60 g/mol
Exact Mass423.31
IUPAC Name(E)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid
SMILESCCC(CC)N1CCCCC1C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C
InChIInChI=1S/C23H41N3O4/c1-8-17(9-2)26-14-11-10-12-18(26)20(27)24-19(23(4,5)6)21(28)25(7)15-13-16(3)22(29)30/h13,17-19H,8-12,14-15H2,1-7H3,(H,24,27)(H,29,30)/b16-13+
InChIKeyQWDNUMUOUOUANO-DTQAZKPQSA-N
XLogP3.05
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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,4S)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 154472829
ethyl (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate
CID 142813617
(E)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2-methylbut-2-enoic acid;propane
CID 142814129
(E)-4-[[2-[(1,6-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
CID 142814093
(E)-4-[[3,3-dimethyl-2-[[(2R)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 166894968
(E)-2-methyl-4-[methyl-[(3S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]but-2-enoic acid;propane
CID 142813698
(E)-4-[[2-[(5-ethyl-1-methylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
CID 142813397
(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid
CID 71013039
(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-pentan-3-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid
CID 147828796
(4R)-4-[[(2R)-3,3-dimethyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90715470
(E)-4-[[3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 66595903

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid (CID 142814014) is (E)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid is CCC(CC)N1CCCCC1C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C.
What is the InChIKey of (E)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid?
The InChIKey is QWDNUMUOUOUANO-DTQAZKPQSA-N. The full InChI is InChI=1S/C23H41N3O4/c1-8-17(9-2)26-14-11-10-12-18(26)20(27)24-19(23(4,5)6)21(28)25(7)15-13-16(3)22(29)30/h13,17-19H,8-12,14-15H2,1-7H3,(H,24,27)(H,29,30)/b16-13+.
What are the key properties of (E)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid?
(E)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid has a molecular weight of 423.60 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 142814014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).