methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-3-oxopentanoate

C14H14N2O5 — CID 100964209

IUPACmethyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-3-oxopentanoate
SMILESCOC(=O)[C@H](C(=O)[C@H](C)N)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14N2O5/c1-7(15)11(17)10(14(20)21-2)16-12(18)8-5-3-4-6-9(8)13(16)19/h3-7,10H,15H2,1-2H3/t7-,10-/m0/s1
InChIKeyCFMWFNJWHOHALU-XVKPBYJWSA-N
MW290.28 g/mol
LogP-0.26
Rot. Bonds4

About methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-3-oxopentanoate

methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-3-oxopentanoate (PubChem CID 100964209) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-3-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-3-oxopentanoate
PubChem CID100964209
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Namemethyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-3-oxopentanoate
SMILESCOC(=O)[C@H](C(=O)[C@H](C)N)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14N2O5/c1-7(15)11(17)10(14(20)21-2)16-12(18)8-5-3-4-6-9(8)13(16)19/h3-7,10H,15H2,1-2H3/t7-,10-/m0/s1
InChIKeyCFMWFNJWHOHALU-XVKPBYJWSA-N
XLogP-0.26
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-6-methyl-3-oxoheptanoate
CID 100964211
2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid
CID 154181112
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylidenepentanoate
CID 10912681
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858
methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-methylbutanoate
CID 101224489
methyl 2-amino-3-[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropoxy]propanoate
CID 144998859
N-[1-(1,3-dioxoisoindol-2-yl)ethyl]propanamide
CID 70491073
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
N-[1-(1,3-dioxoisoindol-2-yl)ethyl]acetamide
CID 70491121
methyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate
CID 96582705
methyl (2S,3S)-4-(tert-butylamino)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-oxobutanoate
CID 11067976
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-3-oxopentanoate?
The IUPAC name of methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-3-oxopentanoate (CID 100964209) is methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-3-oxopentanoate.
What is the SMILES notation for methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-3-oxopentanoate?
The canonical SMILES for methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-3-oxopentanoate is COC(=O)[C@H](C(=O)[C@H](C)N)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-3-oxopentanoate?
The InChIKey is CFMWFNJWHOHALU-XVKPBYJWSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-7(15)11(17)10(14(20)21-2)16-12(18)8-5-3-4-6-9(8)13(16)19/h3-7,10H,15H2,1-2H3/t7-,10-/m0/s1.
What are the key properties of methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-3-oxopentanoate?
methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-3-oxopentanoate has a molecular weight of 290.28 g/mol, XLogP of -0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-3-oxopentanoate is sourced from PubChem (CID 100964209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).