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

C22H32N2O4 — CID 161300643

IUPAC(E)-4-[[2-(2-benzylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCCC(Cc1ccccc1)C(=O)NCC(=O)N(C)C(/C=C(\C)C(=O)O)C(C)C
InChIInChI=1S/C22H32N2O4/c1-6-18(13-17-10-8-7-9-11-17)21(26)23-14-20(25)24(5)19(15(2)3)12-16(4)22(27)28/h7-12,15,18-19H,6,13-14H2,1-5H3,(H,23,26)(H,27,28)/b16-12+
InChIKeyPYCQEONBSUQNNC-FOWTUZBSSA-N
MW388.51 g/mol
LogP2.89
Rot. Bonds10

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

(E)-4-[[2-(2-benzylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 161300643) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is (E)-4-[[2-(2-benzylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-(2-benzylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID161300643
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name(E)-4-[[2-(2-benzylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCCC(Cc1ccccc1)C(=O)NCC(=O)N(C)C(/C=C(\C)C(=O)O)C(C)C
InChIInChI=1S/C22H32N2O4/c1-6-18(13-17-10-8-7-9-11-17)21(26)23-14-20(25)24(5)19(15(2)3)12-16(4)22(27)28/h7-12,15,18-19H,6,13-14H2,1-5H3,(H,23,26)(H,27,28)/b16-12+
InChIKeyPYCQEONBSUQNNC-FOWTUZBSSA-N
XLogP2.89
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.89
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

(E)-4-[[2-[[(2R)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane
CID 162004022
(E,4S)-4-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 71099101
(4S)-4-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 123634876
(E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 158369721
4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid
CID 123762567
(E,4S)-4-[[2-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-ethyl-3-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 158217677
(4S)-2,5-dimethyl-4-[methyl-[2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]acetyl]amino]hex-2-enoic acid
CID 91431417
(E,4S)-4-[[(2S)-2-[(2-benzyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 11785946
(4S)-4-[[(2S)-2-[(2-benzyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 69019646
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)-4-[[2-[[2-(methoxymethyl)-2-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 159314227
2,4-dimethyl-5-phenylpent-2-enoic acid
CID 76793021

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-(2-benzylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E)-4-[[2-(2-benzylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 161300643) is (E)-4-[[2-(2-benzylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-(2-benzylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E)-4-[[2-(2-benzylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CCC(Cc1ccccc1)C(=O)NCC(=O)N(C)C(/C=C(\C)C(=O)O)C(C)C.
What is the InChIKey of (E)-4-[[2-(2-benzylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is PYCQEONBSUQNNC-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-6-18(13-17-10-8-7-9-11-17)21(26)23-14-20(25)24(5)19(15(2)3)12-16(4)22(27)28/h7-12,15,18-19H,6,13-14H2,1-5H3,(H,23,26)(H,27,28)/b16-12+.
What are the key properties of (E)-4-[[2-(2-benzylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E)-4-[[2-(2-benzylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 388.51 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-(2-benzylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 161300643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).