(4S)-5-amino-4-[6-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid

C22H29N3O6 — CID 174224657

IUPAC(4S)-5-amino-4-[6-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
SMILESCOC(OC)C1CC2(C1)CN(c1ccc3c(c1)CN([C@@H](CCC(=O)O)C(N)=O)C3=O)C2
InChIInChI=1S/C22H29N3O6/c1-30-21(31-2)14-8-22(9-14)11-24(12-22)15-3-4-16-13(7-15)10-25(20(16)29)17(19(23)28)5-6-18(26)27/h3-4,7,14,17,21H,5-6,8-12H2,1-2H3,(H2,23,28)(H,26,27)/t17-/m0/s1
InChIKeyZQFMHSPNUOSSQX-KRWDZBQOSA-N
MW431.49 g/mol
LogP1.20
Rot. Bonds9

About (4S)-5-amino-4-[6-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid

(4S)-5-amino-4-[6-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid (PubChem CID 174224657) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is (4S)-5-amino-4-[6-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[6-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
PubChem CID174224657
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name(4S)-5-amino-4-[6-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
SMILESCOC(OC)C1CC2(C1)CN(c1ccc3c(c1)CN([C@@H](CCC(=O)O)C(N)=O)C3=O)C2
InChIInChI=1S/C22H29N3O6/c1-30-21(31-2)14-8-22(9-14)11-24(12-22)15-3-4-16-13(7-15)10-25(20(16)29)17(19(23)28)5-6-18(26)27/h3-4,7,14,17,21H,5-6,8-12H2,1-2H3,(H2,23,28)(H,26,27)/t17-/m0/s1
InChIKeyZQFMHSPNUOSSQX-KRWDZBQOSA-N
XLogP1.20
TPSA122.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4S)-5-amino-4-[6-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid with MolForge

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Related Compounds

methyl (4S)-5-amino-4-[6-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 171070285
tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate
CID 174272915
tert-butyl 4-[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
CID 134562547
methyl 5-amino-5-oxo-4-(3-oxo-6-phenyl-1H-isoindol-2-yl)pentanoate
CID 170631434
tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 159945708
tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177341433
tert-butyl (4S)-5-amino-4-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 134579626
(2R)-2-[6-(methylamino)-3-oxo-1H-isoindol-2-yl]pentanedioic acid
CID 135722638
tert-butyl 4-[2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate;tert-butyl (4S)-4,5-diamino-5-oxopentanoate
CID 159568242
5-amino-4-[6-[2-[methyl-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]acetyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 174233010
tert-butyl 5-amino-4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 134579721
tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 135278418

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[6-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[6-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid (CID 174224657) is (4S)-5-amino-4-[6-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[6-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[6-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid is COC(OC)C1CC2(C1)CN(c1ccc3c(c1)CN([C@@H](CCC(=O)O)C(N)=O)C3=O)C2.
What is the InChIKey of (4S)-5-amino-4-[6-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The InChIKey is ZQFMHSPNUOSSQX-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-30-21(31-2)14-8-22(9-14)11-24(12-22)15-3-4-16-13(7-15)10-25(20(16)29)17(19(23)28)5-6-18(26)27/h3-4,7,14,17,21H,5-6,8-12H2,1-2H3,(H2,23,28)(H,26,27)/t17-/m0/s1.
What are the key properties of (4S)-5-amino-4-[6-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
(4S)-5-amino-4-[6-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid has a molecular weight of 431.49 g/mol, XLogP of 1.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[6-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 174224657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).