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

C19H35N3O4 — CID 145131370

IUPAC(E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
SMILESCNC(C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H35N3O4/c1-12(17(25)26)10-11-22(9)16(24)14(19(5,6)7)21-15(23)13(20-8)18(2,3)4/h10,13-14,20H,11H2,1-9H3,(H,21,23)(H,25,26)/b12-10+
InChIKeyFEJPBBOTGKOHCI-ZRDIBKRKSA-N
MW369.51 g/mol
LogP1.64
Rot. Bonds7

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

(E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid (PubChem CID 145131370) has the molecular formula C19H35N3O4 and a molecular weight of 369.51 g/mol. Its IUPAC name is (E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
PubChem CID145131370
Molecular FormulaC19H35N3O4
Molecular Weight369.51 g/mol
Exact Mass369.26
IUPAC Name(E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
SMILESCNC(C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H35N3O4/c1-12(17(25)26)10-11-22(9)16(24)14(19(5,6)7)21-15(23)13(20-8)18(2,3)4/h10,13-14,20H,11H2,1-9H3,(H,21,23)(H,25,26)/b12-10+
InChIKeyFEJPBBOTGKOHCI-ZRDIBKRKSA-N
XLogP1.64
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.64
H-Bond Donors ≤ 53
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-[[2-[[3-[4-(aminomethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
CID 145131275
(E)-4-[[2-[[(4E)-3,3-dimethyl-2-(methylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;ethane;propane
CID 144873749
(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)-4-[[2-[[2-ethyl-2-(ethylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 142813563
methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate
CID 142877289
(E)-4-[[2-[[(3R)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
CID 143023453
methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate;propane
CID 142877288
(E)-4-[[(2S)-2-[[3-(3,5-dimethylphenyl)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 142877281
(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-[[3-methyl-2-(methylamino)-3-[1-methyl-5-[(sulfanylamino)methyl]indol-3-yl]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 145131400
acetylene;ethyl (E)-4-[[2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane
CID 142877241

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid (CID 145131370) is (E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid is CNC(C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid?
The InChIKey is FEJPBBOTGKOHCI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C19H35N3O4/c1-12(17(25)26)10-11-22(9)16(24)14(19(5,6)7)21-15(23)13(20-8)18(2,3)4/h10,13-14,20H,11H2,1-9H3,(H,21,23)(H,25,26)/b12-10+.
What are the key properties of (E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid?
(E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid has a molecular weight of 369.51 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 145131370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).