methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-methylbutanoate

C17H20N2O5 — CID 101224489

IUPACmethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(C)C
InChIInChI=1S/C17H20N2O5/c1-9(2)13(17(23)24-4)18-14(20)10(3)19-15(21)11-7-5-6-8-12(11)16(19)22/h5-10,13H,1-4H3,(H,18,20)/t10-,13-/m0/s1
InChIKeyJFUVJPQOGCBMCJ-GWCFXTLKSA-N
MW332.36 g/mol
LogP0.98
Rot. Bonds5

About methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-methylbutanoate (PubChem CID 101224489) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-methylbutanoate
PubChem CID101224489
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Namemethyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(C)C
InChIInChI=1S/C17H20N2O5/c1-9(2)13(17(23)24-4)18-14(20)10(3)19-15(21)11-7-5-6-8-12(11)16(19)22/h5-10,13H,1-4H3,(H,18,20)/t10-,13-/m0/s1
InChIKeyJFUVJPQOGCBMCJ-GWCFXTLKSA-N
XLogP0.98
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)propanehydrazide
CID 23761283
2-(1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)propanamide
CID 2877850
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858
methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-3-oxopentanoate
CID 100964209
methyl (2S,3R)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methylpentanoate
CID 8927874
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-methoxy-N-methylpropanamide
CID 15518686
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 767136
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)propanamide
CID 3803407
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxyacetyl)amino]ethyl]propanamide
CID 108540329
(2S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 8751687
2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)propanamide
CID 2787226
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-methylbutanoate (CID 101224489) is methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-methylbutanoate?
The InChIKey is JFUVJPQOGCBMCJ-GWCFXTLKSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-9(2)13(17(23)24-4)18-14(20)10(3)19-15(21)11-7-5-6-8-12(11)16(19)22/h5-10,13H,1-4H3,(H,18,20)/t10-,13-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-methylbutanoate has a molecular weight of 332.36 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 101224489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).