methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-6-methyl-3-oxoheptanoate

C17H20N2O5 — CID 100964211

IUPACmethyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-6-methyl-3-oxoheptanoate
SMILESCOC(=O)[C@H](C(=O)[C@@H](N)CC(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H20N2O5/c1-9(2)8-12(18)14(20)13(17(23)24-3)19-15(21)10-6-4-5-7-11(10)16(19)22/h4-7,9,12-13H,8,18H2,1-3H3/t12-,13-/m0/s1
InChIKeyZKSXGWPVSAHWPE-STQMWFEESA-N
MW332.36 g/mol
LogP0.77
Rot. Bonds6

About methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-6-methyl-3-oxoheptanoate

methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-6-methyl-3-oxoheptanoate (PubChem CID 100964211) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-6-methyl-3-oxoheptanoate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-6-methyl-3-oxoheptanoate
PubChem CID100964211
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Namemethyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-6-methyl-3-oxoheptanoate
SMILESCOC(=O)[C@H](C(=O)[C@@H](N)CC(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H20N2O5/c1-9(2)8-12(18)14(20)13(17(23)24-3)19-15(21)10-6-4-5-7-11(10)16(19)22/h4-7,9,12-13H,8,18H2,1-3H3/t12-,13-/m0/s1
InChIKeyZKSXGWPVSAHWPE-STQMWFEESA-N
XLogP0.77
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.77
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)-3-oxopentanoate
CID 100964209
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 2-amino-3-[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropoxy]propanoate
CID 144998859
methyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methoxy-6-methylhept-2-enoate
CID 67404353
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858
dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate
CID 7590540
N-[1-(1,3-dioxoisoindol-2-yl)ethyl]propanamide
CID 70491073
2-(1,3-dioxoisoindol-2-yl)oxy-4-methylpentanoic acid
CID 85158774
methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-methylbutanoate
CID 101224489
(2-amino-2-oxoethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951869

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-6-methyl-3-oxoheptanoate?
The IUPAC name of methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-6-methyl-3-oxoheptanoate (CID 100964211) is methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-6-methyl-3-oxoheptanoate.
What is the SMILES notation for methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-6-methyl-3-oxoheptanoate?
The canonical SMILES for methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-6-methyl-3-oxoheptanoate is COC(=O)[C@H](C(=O)[C@@H](N)CC(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-6-methyl-3-oxoheptanoate?
The InChIKey is ZKSXGWPVSAHWPE-STQMWFEESA-N. The full InChI is InChI=1S/C17H20N2O5/c1-9(2)8-12(18)14(20)13(17(23)24-3)19-15(21)10-6-4-5-7-11(10)16(19)22/h4-7,9,12-13H,8,18H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-6-methyl-3-oxoheptanoate?
methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-6-methyl-3-oxoheptanoate has a molecular weight of 332.36 g/mol, XLogP of 0.77, 6 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)-6-methyl-3-oxoheptanoate is sourced from PubChem (CID 100964211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).