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

C15H30N2O3 — CID 142813797

IUPAC(E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2-methylbut-2-enoic acid;propane
SMILESC/C(=C\CN(C)C(=O)C(N)C(C)(C)C)C(=O)O.CCC
InChIInChI=1S/C12H22N2O3.C3H8/c1-8(11(16)17)6-7-14(5)10(15)9(13)12(2,3)4;1-3-2/h6,9H,7,13H2,1-5H3,(H,16,17);3H2,1-2H3/b8-6+;
InChIKeyFASBLYBWDJVIDU-WVLIHFOGSA-N
MW286.42 g/mol
LogP2.27
Rot. Bonds4

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

(E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2-methylbut-2-enoic acid;propane (PubChem CID 142813797) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is (E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2-methylbut-2-enoic acid;propane.

Molecular Properties

Compound Name(E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2-methylbut-2-enoic acid;propane
PubChem CID142813797
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Name(E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2-methylbut-2-enoic acid;propane
SMILESC/C(=C\CN(C)C(=O)C(N)C(C)(C)C)C(=O)O.CCC
InChIInChI=1S/C12H22N2O3.C3H8/c1-8(11(16)17)6-7-14(5)10(15)9(13)12(2,3)4;1-3-2/h6,9H,7,13H2,1-5H3,(H,16,17);3H2,1-2H3/b8-6+;
InChIKeyFASBLYBWDJVIDU-WVLIHFOGSA-N
XLogP2.27
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-ethyl-N,3,3-trimethylbutanamide
CID 61154665
(E)-4-[[2-[[2-ethyl-2-(ethylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 142813563
(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-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 145131370
(E)-4-[[2-[(3-fluoro-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 145131420
4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 86593139
(E)-4-[[2-[[3-[3-[(fluoroamino)methyl]phenyl]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;methanamine;propane
CID 145131359
(Z)-4-[hydroxy(methyl)amino]-2-methylbut-2-enoic acid
CID 131276688
2-methyl-4-[methyl(propyl)amino]but-2-enoic acid
CID 77076306
(E)-4-[[(2S)-2-[[3-(3,5-dimethylphenyl)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 142877281
(E)-4-[[2-[(1,6-dimethylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
CID 142814093
(E)-4-[[2-[[3-[4-(aminomethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
CID 145131275

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2-methylbut-2-enoic acid;propane?
The IUPAC name of (E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2-methylbut-2-enoic acid;propane (CID 142813797) is (E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2-methylbut-2-enoic acid;propane.
What is the SMILES notation for (E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2-methylbut-2-enoic acid;propane?
The canonical SMILES for (E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2-methylbut-2-enoic acid;propane is C/C(=C\CN(C)C(=O)C(N)C(C)(C)C)C(=O)O.CCC.
What is the InChIKey of (E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2-methylbut-2-enoic acid;propane?
The InChIKey is FASBLYBWDJVIDU-WVLIHFOGSA-N. The full InChI is InChI=1S/C12H22N2O3.C3H8/c1-8(11(16)17)6-7-14(5)10(15)9(13)12(2,3)4;1-3-2/h6,9H,7,13H2,1-5H3,(H,16,17);3H2,1-2H3/b8-6+;.
What are the key properties of (E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2-methylbut-2-enoic acid;propane?
(E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2-methylbut-2-enoic acid;propane has a molecular weight of 286.42 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2-methylbut-2-enoic acid;propane is sourced from PubChem (CID 142813797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).