methyl (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]hex-5-enoate

C24H24N2O5 — CID 139615150

IUPACmethyl (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]hex-5-enoate
SMILESC=CCC[C@H](NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(=O)OC
InChIInChI=1S/C24H24N2O5/c1-3-4-14-19(24(30)31-2)25-21(27)20(15-16-10-6-5-7-11-16)26-22(28)17-12-8-9-13-18(17)23(26)29/h3,5-13,19-20H,1,4,14-15H2,2H3,(H,25,27)/t19-,20?/m0/s1
InChIKeyCSHFNGFSKIJSSX-XJDOXCRVSA-N
MW420.47 g/mol
LogP2.52
Rot. Bonds9

About methyl (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]hex-5-enoate

methyl (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]hex-5-enoate (PubChem CID 139615150) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]hex-5-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]hex-5-enoate
PubChem CID139615150
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Namemethyl (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]hex-5-enoate
SMILESC=CCC[C@H](NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(=O)OC
InChIInChI=1S/C24H24N2O5/c1-3-4-14-19(24(30)31-2)25-21(27)20(15-16-10-6-5-7-11-16)26-22(28)17-12-8-9-13-18(17)23(26)29/h3,5-13,19-20H,1,4,14-15H2,2H3,(H,25,27)/t19-,20?/m0/s1
InChIKeyCSHFNGFSKIJSSX-XJDOXCRVSA-N
XLogP2.52
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-6-oxohexanoate
CID 10961092
(3S)-3-(1,3-dioxoisoindol-2-yl)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 165366864
methyl (2S,3R)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methylpentanoate
CID 8927874
2-(1,3-dioxoisoindol-2-yl)-N-pent-4-enyl-3-phenylpropanamide
CID 151805850
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
(2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-prop-1-enoxypropanoic acid
CID 54194266
N-(2-aminoethyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 19739690
2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(1-phenylethyl)propanamide
CID 3148598
(2S)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 2597519
2-(1,3-dioxoisoindol-2-yl)-N-[2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]propyl]-3-phenylpropanamide
CID 4158596
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoyl]amino]-6,6-dimethoxyhexanoate
CID 131720213
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]hex-5-enoate?
The IUPAC name of methyl (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]hex-5-enoate (CID 139615150) is methyl (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]hex-5-enoate.
What is the SMILES notation for methyl (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]hex-5-enoate?
The canonical SMILES for methyl (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]hex-5-enoate is C=CCC[C@H](NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]hex-5-enoate?
The InChIKey is CSHFNGFSKIJSSX-XJDOXCRVSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-3-4-14-19(24(30)31-2)25-21(27)20(15-16-10-6-5-7-11-16)26-22(28)17-12-8-9-13-18(17)23(26)29/h3,5-13,19-20H,1,4,14-15H2,2H3,(H,25,27)/t19-,20?/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]hex-5-enoate?
methyl (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]hex-5-enoate has a molecular weight of 420.47 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]hex-5-enoate is sourced from PubChem (CID 139615150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).