methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-4-methyl-5-oxopentanoate

C15H18N2O5 — CID 67336546

IUPACmethyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-4-methyl-5-oxopentanoate
SMILESCOC(=O)CC[C@@](C)(C(N)=O)N1Cc2c(O)cccc2C1=O
InChIInChI=1S/C15H18N2O5/c1-15(14(16)21,7-6-12(19)22-2)17-8-10-9(13(17)20)4-3-5-11(10)18/h3-5,18H,6-8H2,1-2H3,(H2,16,21)/t15-/m0/s1
InChIKeyIFZSBORIPTUFHZ-HNNXBMFYSA-N
MW306.32 g/mol
LogP0.55
Rot. Bonds5

About methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-4-methyl-5-oxopentanoate

methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-4-methyl-5-oxopentanoate (PubChem CID 67336546) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-4-methyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-4-methyl-5-oxopentanoate
PubChem CID67336546
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Namemethyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-4-methyl-5-oxopentanoate
SMILESCOC(=O)CC[C@@](C)(C(N)=O)N1Cc2c(O)cccc2C1=O
InChIInChI=1S/C15H18N2O5/c1-15(14(16)21,7-6-12(19)22-2)17-8-10-9(13(17)20)4-3-5-11(10)18/h3-5,18H,6-8H2,1-2H3,(H2,16,21)/t15-/m0/s1
InChIKeyIFZSBORIPTUFHZ-HNNXBMFYSA-N
XLogP0.55
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-4-methyl-5-oxopentanoate 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

tert-butyl 5-amino-4-hydroxy-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 145070446
dimethyl (2R)-2-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanedioate
CID 10590674
2-(7-amino-3-oxo-1H-isoindol-2-yl)-2-methylpentanedioic acid;methyl 5-amino-4-(7-amino-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl 5-amino-4-(7-chloro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl 5-amino-4-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)-5-oxopentanoate;methyl 5-amino-4-methyl-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;bis(methyl 5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate);2-methyl-2-(7-nitro-3-oxo-1H-isoindol-2-yl)pentanedioic acid
CID 159680153
tert-butyl propanoate;ethane;2-(7-hydroxy-3-oxo-1H-isoindol-2-yl)acetamide
CID 142407931
(4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid
CID 145070624
methyl 5-[3,6-dihydroxy-2-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate
CID 87411500
2-tert-butyl-4,5-dihydroxy-3H-isoindol-1-one
CID 118460136
(4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid
CID 145070423
methyl 2-[2-[3-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709171
3-prop-2-enoxypropyl 5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 146526520
methyl 5-amino-4-[7-[[4-[(oxan-4-ylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67332612
methyl 5-amino-4-[7-[[3-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334124

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-4-methyl-5-oxopentanoate?
The IUPAC name of methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-4-methyl-5-oxopentanoate (CID 67336546) is methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-4-methyl-5-oxopentanoate.
What is the SMILES notation for methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-4-methyl-5-oxopentanoate?
The canonical SMILES for methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-4-methyl-5-oxopentanoate is COC(=O)CC[C@@](C)(C(N)=O)N1Cc2c(O)cccc2C1=O.
What is the InChIKey of methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-4-methyl-5-oxopentanoate?
The InChIKey is IFZSBORIPTUFHZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-15(14(16)21,7-6-12(19)22-2)17-8-10-9(13(17)20)4-3-5-11(10)18/h3-5,18H,6-8H2,1-2H3,(H2,16,21)/t15-/m0/s1.
What are the key properties of methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-4-methyl-5-oxopentanoate?
methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-4-methyl-5-oxopentanoate has a molecular weight of 306.32 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-amino-4-(7-hydroxy-3-oxo-1H-isoindol-2-yl)-4-methyl-5-oxopentanoate is sourced from PubChem (CID 67336546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).