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

C18H32N2O5 — CID 159314227

IUPAC(E,4S)-4-[[2-[[2-(methoxymethyl)-2-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCCC(C)(COC)C(=O)NCC(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C
InChIInChI=1S/C18H32N2O5/c1-8-18(5,11-25-7)17(24)19-10-15(21)20(6)14(12(2)3)9-13(4)16(22)23/h9,12,14H,8,10-11H2,1-7H3,(H,19,24)(H,22,23)/b13-9+/t14-,18?/m1/s1
InChIKeyCMVFQXUCYVACLF-CSOKFPGQSA-N
MW356.46 g/mol
LogP1.68
Rot. Bonds10

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

(E,4S)-4-[[2-[[2-(methoxymethyl)-2-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 159314227) has the molecular formula C18H32N2O5 and a molecular weight of 356.46 g/mol. Its IUPAC name is (E,4S)-4-[[2-[[2-(methoxymethyl)-2-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[2-[[2-(methoxymethyl)-2-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID159314227
Molecular FormulaC18H32N2O5
Molecular Weight356.46 g/mol
Exact Mass356.23
IUPAC Name(E,4S)-4-[[2-[[2-(methoxymethyl)-2-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCCC(C)(COC)C(=O)NCC(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C
InChIInChI=1S/C18H32N2O5/c1-8-18(5,11-25-7)17(24)19-10-15(21)20(6)14(12(2)3)9-13(4)16(22)23/h9,12,14H,8,10-11H2,1-7H3,(H,19,24)(H,22,23)/b13-9+/t14-,18?/m1/s1
InChIKeyCMVFQXUCYVACLF-CSOKFPGQSA-N
XLogP1.68
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 51.68
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,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 158369721
ethyl (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 160624218
4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid
CID 123762567
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
ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2-methyl-2-phenylpropanoyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane
CID 159047631
ethyl (4S)-4-[[2-[[(tert-butylamino)-methylcarbamoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123488241
(E,4S)-4-[[(2S)-2-(2,2-diethylbutanoylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 161238662
(4S)-4-[[(2S)-2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90728445
(E)-4-[[2-(2-benzylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 161300643
(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;1-(2-methylbut-3-yn-2-yl)piperidine;propane
CID 158079545
(4S)-4-[[(2S,3S)-2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91447782

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[2-[[2-(methoxymethyl)-2-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E,4S)-4-[[2-[[2-(methoxymethyl)-2-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 159314227) is (E,4S)-4-[[2-[[2-(methoxymethyl)-2-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[2-[[2-(methoxymethyl)-2-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[2-[[2-(methoxymethyl)-2-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CCC(C)(COC)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-(methoxymethyl)-2-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is CMVFQXUCYVACLF-CSOKFPGQSA-N. The full InChI is InChI=1S/C18H32N2O5/c1-8-18(5,11-25-7)17(24)19-10-15(21)20(6)14(12(2)3)9-13(4)16(22)23/h9,12,14H,8,10-11H2,1-7H3,(H,19,24)(H,22,23)/b13-9+/t14-,18?/m1/s1.
What are the key properties of (E,4S)-4-[[2-[[2-(methoxymethyl)-2-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E,4S)-4-[[2-[[2-(methoxymethyl)-2-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 356.46 g/mol, XLogP of 1.68, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[2-[[2-(methoxymethyl)-2-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 159314227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).