tert-butyl (2R)-2-[amino(methoxy)methyl]-2-methyl-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropanoate

C21H31N3O6 — CID 69052951

IUPACtert-butyl (2R)-2-[amino(methoxy)methyl]-2-methyl-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropanoate
SMILESCOC(N)[C@](C)(C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O6/c1-13-11-14(7-8-15(13)24-9-10-29-12-16(24)25)23-18(26)21(5,17(22)28-6)19(27)30-20(2,3)4/h7-8,11,17H,9-10,12,22H2,1-6H3,(H,23,26)/t17?,21-/m1/s1
InChIKeyVNSNZHMDJMSUIO-FBLFFUNLSA-N
MW421.49 g/mol
LogP1.58
Rot. Bonds6

About tert-butyl (2R)-2-[amino(methoxy)methyl]-2-methyl-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropanoate

tert-butyl (2R)-2-[amino(methoxy)methyl]-2-methyl-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropanoate (PubChem CID 69052951) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is tert-butyl (2R)-2-[amino(methoxy)methyl]-2-methyl-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[amino(methoxy)methyl]-2-methyl-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropanoate
PubChem CID69052951
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Nametert-butyl (2R)-2-[amino(methoxy)methyl]-2-methyl-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropanoate
SMILESCOC(N)[C@](C)(C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O6/c1-13-11-14(7-8-15(13)24-9-10-29-12-16(24)25)23-18(26)21(5,17(22)28-6)19(27)30-20(2,3)4/h7-8,11,17H,9-10,12,22H2,1-6H3,(H,23,26)/t17?,21-/m1/s1
InChIKeyVNSNZHMDJMSUIO-FBLFFUNLSA-N
XLogP1.58
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[amino(methoxy)methyl]-2-methyl-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropanoate?
The IUPAC name of tert-butyl (2R)-2-[amino(methoxy)methyl]-2-methyl-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropanoate (CID 69052951) is tert-butyl (2R)-2-[amino(methoxy)methyl]-2-methyl-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropanoate.
What is the SMILES notation for tert-butyl (2R)-2-[amino(methoxy)methyl]-2-methyl-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropanoate?
The canonical SMILES for tert-butyl (2R)-2-[amino(methoxy)methyl]-2-methyl-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropanoate is COC(N)[C@](C)(C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[amino(methoxy)methyl]-2-methyl-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropanoate?
The InChIKey is VNSNZHMDJMSUIO-FBLFFUNLSA-N. The full InChI is InChI=1S/C21H31N3O6/c1-13-11-14(7-8-15(13)24-9-10-29-12-16(24)25)23-18(26)21(5,17(22)28-6)19(27)30-20(2,3)4/h7-8,11,17H,9-10,12,22H2,1-6H3,(H,23,26)/t17?,21-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[amino(methoxy)methyl]-2-methyl-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropanoate?
tert-butyl (2R)-2-[amino(methoxy)methyl]-2-methyl-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropanoate has a molecular weight of 421.49 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[amino(methoxy)methyl]-2-methyl-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropanoate is sourced from PubChem (CID 69052951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).