(E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C19H34N2O4 — CID 158369721

IUPAC(E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCCC(CC)(CC)C(=O)NCC(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C
InChIInChI=1S/C19H34N2O4/c1-8-19(9-2,10-3)18(25)20-12-16(22)21(7)15(13(4)5)11-14(6)17(23)24/h11,13,15H,8-10,12H2,1-7H3,(H,20,25)(H,23,24)/b14-11+/t15-/m1/s1
InChIKeyPAZKXPHKGBYHQD-ATGUSINASA-N
MW354.49 g/mol
LogP2.83
Rot. Bonds10

About (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 158369721) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID158369721
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Name(E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCCC(CC)(CC)C(=O)NCC(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C
InChIInChI=1S/C19H34N2O4/c1-8-19(9-2,10-3)18(25)20-12-16(22)21(7)15(13(4)5)11-14(6)17(23)24/h11,13,15H,8-10,12H2,1-7H3,(H,20,25)(H,23,24)/b14-11+/t15-/m1/s1
InChIKeyPAZKXPHKGBYHQD-ATGUSINASA-N
XLogP2.83
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.83
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

ethyl (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 160624218
(E,4S)-4-[[2-[[2-(methoxymethyl)-2-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 159314227
4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid
CID 123762567
(E,4S)-4-[[(2S)-2-(2,2-diethylbutanoylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 161238662
ethyl (4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate
CID 123535941
(E)-4-[[2-[[(2R)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane
CID 162004022
(E)-4-[[2-(2-benzylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 161300643
ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2-methyl-2-phenylpropanoyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane
CID 159047631
(E,4S)-2,5-dimethyl-4-[methyl-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]amino]hex-2-enoic acid;2-methylpropane
CID 160927629
(4S)-4-[[(2S)-2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90728445
(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;1-(2-methylbut-3-yn-2-yl)piperidine;propane
CID 158079545
ethyl (4S)-4-[[2-[[(tert-butylamino)-methylcarbamoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123488241

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 158369721) is (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CCC(CC)(CC)C(=O)NCC(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C.
What is the InChIKey of (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is PAZKXPHKGBYHQD-ATGUSINASA-N. The full InChI is InChI=1S/C19H34N2O4/c1-8-19(9-2,10-3)18(25)20-12-16(22)21(7)15(13(4)5)11-14(6)17(23)24/h11,13,15H,8-10,12H2,1-7H3,(H,20,25)(H,23,24)/b14-11+/t15-/m1/s1.
What are the key properties of (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 354.49 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 158369721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).