(E)-4-[[3,3-dimethyl-2-[[(2R)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid

C18H31N3O4 — CID 166894968

IUPAC(E)-4-[[3,3-dimethyl-2-[[(2R)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid
SMILESC/C(=C\CN(C)C(=O)C(NC(=O)[C@H]1CCCCN1)C(C)(C)C)C(=O)O
InChIInChI=1S/C18H31N3O4/c1-12(17(24)25)9-11-21(5)16(23)14(18(2,3)4)20-15(22)13-8-6-7-10-19-13/h9,13-14,19H,6-8,10-11H2,1-5H3,(H,20,22)(H,24,25)/b12-9+/t13-,14?/m1/s1
InChIKeyLGBUSLDAAFYHNO-GVEPNAFVSA-N
MW353.46 g/mol
LogP1.15
Rot. Bonds6

About (E)-4-[[3,3-dimethyl-2-[[(2R)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid

(E)-4-[[3,3-dimethyl-2-[[(2R)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid (PubChem CID 166894968) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is (E)-4-[[3,3-dimethyl-2-[[(2R)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[3,3-dimethyl-2-[[(2R)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid
PubChem CID166894968
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Name(E)-4-[[3,3-dimethyl-2-[[(2R)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid
SMILESC/C(=C\CN(C)C(=O)C(NC(=O)[C@H]1CCCCN1)C(C)(C)C)C(=O)O
InChIInChI=1S/C18H31N3O4/c1-12(17(24)25)9-11-21(5)16(23)14(18(2,3)4)20-15(22)13-8-6-7-10-19-13/h9,13-14,19H,6-8,10-11H2,1-5H3,(H,20,22)(H,24,25)/b12-9+/t13-,14?/m1/s1
InChIKeyLGBUSLDAAFYHNO-GVEPNAFVSA-N
XLogP1.15
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[[3,3-dimethyl-2-[[(2R)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 142814014
(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-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
CID 142814018
(E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 145131370
(E)-4-[[2-[(5-ethyl-1-methylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
CID 142813397
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91386715
ethyl (E)-4-[[3,3-dimethyl-2-[[(2S)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 66595387
(E)-4-[[2-[(3-fluoro-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 145131420
(E)-4-[[2-[[2-ethyl-2-(ethylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 142813563
(E)-4-[[(2S)-2-[[3-(3,5-dimethylphenyl)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 142877281
N-(3,3-dimethylbutan-2-yl)azocane-2-carboxamide
CID 114240215
(E)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2-methylbut-2-enoic acid;propane
CID 142814129

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3,3-dimethyl-2-[[(2R)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[[3,3-dimethyl-2-[[(2R)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid (CID 166894968) is (E)-4-[[3,3-dimethyl-2-[[(2R)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[[3,3-dimethyl-2-[[(2R)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[[3,3-dimethyl-2-[[(2R)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid is C/C(=C\CN(C)C(=O)C(NC(=O)[C@H]1CCCCN1)C(C)(C)C)C(=O)O.
What is the InChIKey of (E)-4-[[3,3-dimethyl-2-[[(2R)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid?
The InChIKey is LGBUSLDAAFYHNO-GVEPNAFVSA-N. The full InChI is InChI=1S/C18H31N3O4/c1-12(17(24)25)9-11-21(5)16(23)14(18(2,3)4)20-15(22)13-8-6-7-10-19-13/h9,13-14,19H,6-8,10-11H2,1-5H3,(H,20,22)(H,24,25)/b12-9+/t13-,14?/m1/s1.
What are the key properties of (E)-4-[[3,3-dimethyl-2-[[(2R)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid?
(E)-4-[[3,3-dimethyl-2-[[(2R)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid has a molecular weight of 353.46 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[3,3-dimethyl-2-[[(2R)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 166894968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).