methyl (2S)-2-(1-imino-3-oxoisoindol-2-yl)-3-phenylpropanoate

C18H16N2O3 — CID 134821366

IUPACmethyl (2S)-2-(1-imino-3-oxoisoindol-2-yl)-3-phenylpropanoate
SMILES[H]/N=C1\c2ccccc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C18H16N2O3/c1-23-18(22)15(11-12-7-3-2-4-8-12)20-16(19)13-9-5-6-10-14(13)17(20)21/h2-10,15,19H,11H2,1H3/b19-16+/t15-/m0/s1
InChIKeyAGJCZZMDNSAHJN-NXSRCCIVSA-N
MW308.34 g/mol
LogP2.25
Rot. Bonds4

About methyl (2S)-2-(1-imino-3-oxoisoindol-2-yl)-3-phenylpropanoate

methyl (2S)-2-(1-imino-3-oxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 134821366) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is methyl (2S)-2-(1-imino-3-oxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1-imino-3-oxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID134821366
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Namemethyl (2S)-2-(1-imino-3-oxoisoindol-2-yl)-3-phenylpropanoate
SMILES[H]/N=C1\c2ccccc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C18H16N2O3/c1-23-18(22)15(11-12-7-3-2-4-8-12)20-16(19)13-9-5-6-10-14(13)17(20)21/h2-10,15,19H,11H2,1H3/b19-16+/t15-/m0/s1
InChIKeyAGJCZZMDNSAHJN-NXSRCCIVSA-N
XLogP2.25
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
methyl (2S)-2-[13-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-phenylpropanoate;bis(propan-2-one)
CID 139090030
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate
CID 146201481
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
2-ethoxyethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 24518121
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanimidamide
CID 125044412
ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CID 143263161
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 7569043
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 8926973
(2-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 4224844

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1-imino-3-oxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-(1-imino-3-oxoisoindol-2-yl)-3-phenylpropanoate (CID 134821366) is methyl (2S)-2-(1-imino-3-oxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-(1-imino-3-oxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-(1-imino-3-oxoisoindol-2-yl)-3-phenylpropanoate is [H]/N=C1\c2ccccc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(1-imino-3-oxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is AGJCZZMDNSAHJN-NXSRCCIVSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-23-18(22)15(11-12-7-3-2-4-8-12)20-16(19)13-9-5-6-10-14(13)17(20)21/h2-10,15,19H,11H2,1H3/b19-16+/t15-/m0/s1.
What are the key properties of methyl (2S)-2-(1-imino-3-oxoisoindol-2-yl)-3-phenylpropanoate?
methyl (2S)-2-(1-imino-3-oxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 308.34 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1-imino-3-oxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 134821366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).