methyl (2S)-2-[[(1,3-dioxoisoindol-2-yl)-[(2-ethylphenyl)methyl]carbamoyl]amino]-3-phenylpropanoate

C28H27N3O5 — CID 155720631

IUPACmethyl (2S)-2-[[(1,3-dioxoisoindol-2-yl)-[(2-ethylphenyl)methyl]carbamoyl]amino]-3-phenylpropanoate
SMILESCCc1ccccc1CN(C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H27N3O5/c1-3-20-13-7-8-14-21(20)18-30(31-25(32)22-15-9-10-16-23(22)26(31)33)28(35)29-24(27(34)36-2)17-19-11-5-4-6-12-19/h4-16,24H,3,17-18H2,1-2H3,(H,29,35)/t24-/m0/s1
InChIKeyCNSKLKBCHFXWES-DEOSSOPVSA-N
MW485.54 g/mol
LogP3.76
Rot. Bonds8

About methyl (2S)-2-[[(1,3-dioxoisoindol-2-yl)-[(2-ethylphenyl)methyl]carbamoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(1,3-dioxoisoindol-2-yl)-[(2-ethylphenyl)methyl]carbamoyl]amino]-3-phenylpropanoate (PubChem CID 155720631) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is methyl (2S)-2-[[(1,3-dioxoisoindol-2-yl)-[(2-ethylphenyl)methyl]carbamoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1,3-dioxoisoindol-2-yl)-[(2-ethylphenyl)methyl]carbamoyl]amino]-3-phenylpropanoate
PubChem CID155720631
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Namemethyl (2S)-2-[[(1,3-dioxoisoindol-2-yl)-[(2-ethylphenyl)methyl]carbamoyl]amino]-3-phenylpropanoate
SMILESCCc1ccccc1CN(C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H27N3O5/c1-3-20-13-7-8-14-21(20)18-30(31-25(32)22-15-9-10-16-23(22)26(31)33)28(35)29-24(27(34)36-2)17-19-11-5-4-6-12-19/h4-16,24H,3,17-18H2,1-2H3,(H,29,35)/t24-/m0/s1
InChIKeyCNSKLKBCHFXWES-DEOSSOPVSA-N
XLogP3.76
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(1,3-dioxoisoindol-2-yl)-[(2-ethylphenyl)methyl]carbamoyl]amino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 155279616
methyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(3H-inden-1-yl)propanoate
CID 160524535
methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-4-methylsulfanylbutanoate
CID 155279531
methyl 5-[[amino(anilino)methylidene]amino]-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]pentanoate
CID 155281305
(3S)-3-(1,3-dioxoisoindol-2-yl)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 165366864
tert-butyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-methylbutanoate
CID 155279533
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
(1,3-dioxoisoindol-2-yl) 2-acetamido-3-phenylpropanoate
CID 146479587
methyl (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate
CID 9276582
(1,3-dioxoisoindol-2-yl)methyl 2-acetamido-3-phenylpropanoate
CID 2929077

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1,3-dioxoisoindol-2-yl)-[(2-ethylphenyl)methyl]carbamoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(1,3-dioxoisoindol-2-yl)-[(2-ethylphenyl)methyl]carbamoyl]amino]-3-phenylpropanoate (CID 155720631) is methyl (2S)-2-[[(1,3-dioxoisoindol-2-yl)-[(2-ethylphenyl)methyl]carbamoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(1,3-dioxoisoindol-2-yl)-[(2-ethylphenyl)methyl]carbamoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(1,3-dioxoisoindol-2-yl)-[(2-ethylphenyl)methyl]carbamoyl]amino]-3-phenylpropanoate is CCc1ccccc1CN(C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S)-2-[[(1,3-dioxoisoindol-2-yl)-[(2-ethylphenyl)methyl]carbamoyl]amino]-3-phenylpropanoate?
The InChIKey is CNSKLKBCHFXWES-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-3-20-13-7-8-14-21(20)18-30(31-25(32)22-15-9-10-16-23(22)26(31)33)28(35)29-24(27(34)36-2)17-19-11-5-4-6-12-19/h4-16,24H,3,17-18H2,1-2H3,(H,29,35)/t24-/m0/s1.
What are the key properties of methyl (2S)-2-[[(1,3-dioxoisoindol-2-yl)-[(2-ethylphenyl)methyl]carbamoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(1,3-dioxoisoindol-2-yl)-[(2-ethylphenyl)methyl]carbamoyl]amino]-3-phenylpropanoate has a molecular weight of 485.54 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1,3-dioxoisoindol-2-yl)-[(2-ethylphenyl)methyl]carbamoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 155720631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).