methyl (2S)-2-[[2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxypropanoate

C19H15FN2O6 — CID 9277860

IUPACmethyl (2S)-2-[[2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C19H15FN2O6/c1-28-19(27)15(9-23)21-16(24)10-2-7-13-14(8-10)18(26)22(17(13)25)12-5-3-11(20)4-6-12/h2-8,15,23H,9H2,1H3,(H,21,24)/t15-/m0/s1
InChIKeyMFNWGPUGTWZBAP-HNNXBMFYSA-N
MW386.34 g/mol
LogP0.89
Rot. Bonds5

About methyl (2S)-2-[[2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxypropanoate (PubChem CID 9277860) has the molecular formula C19H15FN2O6 and a molecular weight of 386.34 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxypropanoate
PubChem CID9277860
Molecular FormulaC19H15FN2O6
Molecular Weight386.34 g/mol
Exact Mass386.09
IUPAC Namemethyl (2S)-2-[[2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C19H15FN2O6/c1-28-19(27)15(9-23)21-16(24)10-2-7-13-14(8-10)18(26)22(17(13)25)12-5-3-11(20)4-6-12/h2-8,15,23H,9H2,1H3,(H,21,24)/t15-/m0/s1
InChIKeyMFNWGPUGTWZBAP-HNNXBMFYSA-N
XLogP0.89
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 146122876
methyl (2R)-2-[(3,4-difluorobenzoyl)amino]-3-hydroxypropanoate
CID 9277581
5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione
CID 102076477
N-(2-ethylphenyl)-2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1329424
2-(4-fluorophenyl)-N-[2-(4-methylphenoxy)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 9365829
methyl 2-[(4-fluorobenzoyl)amino]-4-methylpentanoate
CID 2915918
N-cyclopentyl-2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9213923
benzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7359783
2-(4-fluorophenyl)-N-[2-(2-fluorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 8643091
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7359771
methyl (2S)-3-hydroxy-2-[(4-pyrazol-1-ylbenzoyl)amino]propanoate
CID 9277876
methyl 2-[(4-fluorobenzoyl)amino]-3-(4-fluorobenzoyl)sulfanylpropanoate
CID 531403

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[[2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxypropanoate (CID 9277860) is methyl (2S)-2-[[2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[[2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O.
What is the InChIKey of methyl (2S)-2-[[2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxypropanoate?
The InChIKey is MFNWGPUGTWZBAP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H15FN2O6/c1-28-19(27)15(9-23)21-16(24)10-2-7-13-14(8-10)18(26)22(17(13)25)12-5-3-11(20)4-6-12/h2-8,15,23H,9H2,1H3,(H,21,24)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxypropanoate?
methyl (2S)-2-[[2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxypropanoate has a molecular weight of 386.34 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 9277860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).