methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-6-oxohexanoate

C24H24N2O6 — CID 10961092

IUPACmethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-6-oxohexanoate
SMILESCOC(=O)[C@H](CCCC=O)NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H24N2O6/c1-32-24(31)19(13-7-8-14-27)25-21(28)20(15-16-9-3-2-4-10-16)26-22(29)17-11-5-6-12-18(17)23(26)30/h2-6,9-12,14,19-20H,7-8,13,15H2,1H3,(H,25,28)/t19-,20-/m0/s1
InChIKeyZPIHQVOGLXTHKO-PMACEKPBSA-N
MW436.46 g/mol
LogP1.92
Rot. Bonds10

About methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-6-oxohexanoate

methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-6-oxohexanoate (PubChem CID 10961092) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-6-oxohexanoate
PubChem CID10961092
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Namemethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-6-oxohexanoate
SMILESCOC(=O)[C@H](CCCC=O)NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H24N2O6/c1-32-24(31)19(13-7-8-14-27)25-21(28)20(15-16-9-3-2-4-10-16)26-22(29)17-11-5-6-12-18(17)23(26)30/h2-6,9-12,14,19-20H,7-8,13,15H2,1H3,(H,25,28)/t19-,20-/m0/s1
InChIKeyZPIHQVOGLXTHKO-PMACEKPBSA-N
XLogP1.92
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]hex-5-enoate
CID 139615150
(3S)-3-(1,3-dioxoisoindol-2-yl)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 165366864
ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]butanoate
CID 10715305
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
ethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoyl]amino]propanoate
CID 11132496
methyl (2S,3R)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methylpentanoate
CID 8927874
(2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-prop-1-enoxypropanoic acid
CID 54194266
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoyl]amino]-6,6-dimethoxyhexanoate
CID 131720213
methyl (2R)-6-oxo-2-(phenylmethoxycarbonylamino)hexanoate
CID 11426371
N-(2-aminoethyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 19739690
2-(1,3-dioxoisoindol-2-yl)-N-pent-4-enyl-3-phenylpropanamide
CID 151805850
2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(1-phenylethyl)propanamide
CID 3148598

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-6-oxohexanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-6-oxohexanoate (CID 10961092) is methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-6-oxohexanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-6-oxohexanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-6-oxohexanoate is COC(=O)[C@H](CCCC=O)NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-6-oxohexanoate?
The InChIKey is ZPIHQVOGLXTHKO-PMACEKPBSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-32-24(31)19(13-7-8-14-27)25-21(28)20(15-16-9-3-2-4-10-16)26-22(29)17-11-5-6-12-18(17)23(26)30/h2-6,9-12,14,19-20H,7-8,13,15H2,1H3,(H,25,28)/t19-,20-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-6-oxohexanoate?
methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-6-oxohexanoate has a molecular weight of 436.46 g/mol, XLogP of 1.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-6-oxohexanoate is sourced from PubChem (CID 10961092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).