3-O-tert-butyl 1-O-methyl (2S)-2-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]propanedioate;hydrochloride

C21H34ClNO5 — CID 67413405

IUPAC3-O-tert-butyl 1-O-methyl (2S)-2-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]propanedioate;hydrochloride
SMILESCOC(=O)[C@H](CCN(Cc1ccc(OC)cc1)C(C)C)C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C21H33NO5.ClH/c1-15(2)22(14-16-8-10-17(25-6)11-9-16)13-12-18(19(23)26-7)20(24)27-21(3,4)5;/h8-11,15,18H,12-14H2,1-7H3;1H/t18-;/m0./s1
InChIKeyWNFKCQZZCNLEGX-FERBBOLQSA-N
MW415.96 g/mol
LogP3.85
Rot. Bonds9

About 3-O-tert-butyl 1-O-methyl (2S)-2-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]propanedioate;hydrochloride

3-O-tert-butyl 1-O-methyl (2S)-2-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]propanedioate;hydrochloride (PubChem CID 67413405) has the molecular formula C21H34ClNO5 and a molecular weight of 415.96 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl (2S)-2-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]propanedioate;hydrochloride.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl (2S)-2-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]propanedioate;hydrochloride
PubChem CID67413405
Molecular FormulaC21H34ClNO5
Molecular Weight415.96 g/mol
Exact Mass415.21
IUPAC Name3-O-tert-butyl 1-O-methyl (2S)-2-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]propanedioate;hydrochloride
SMILESCOC(=O)[C@H](CCN(Cc1ccc(OC)cc1)C(C)C)C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C21H33NO5.ClH/c1-15(2)22(14-16-8-10-17(25-6)11-9-16)13-12-18(19(23)26-7)20(24)27-21(3,4)5;/h8-11,15,18H,12-14H2,1-7H3;1H/t18-;/m0./s1
InChIKeyWNFKCQZZCNLEGX-FERBBOLQSA-N
XLogP3.85
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.96
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 71918080
3-[(4-methoxyphenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82328647
tert-butyl (2S)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 94133636
tert-butyl (2R)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 94133637
3-amino-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 150105030
methyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate
CID 69451351
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118272342
tert-butyl 3-[benzyl(propan-2-yl)amino]propanoate
CID 115590839
methyl (2R)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-methylbutanoate
CID 145359334
tert-butyl (2S)-3-[amino-[(4-methoxyphenyl)methyl]amino]-2-[(cyclohexanecarbonylamino)methyl]-3-oxopropanoate
CID 69414883
methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 69494840
dimethyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]propanedioate
CID 155933233

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl (2S)-2-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]propanedioate;hydrochloride?
The IUPAC name of 3-O-tert-butyl 1-O-methyl (2S)-2-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]propanedioate;hydrochloride (CID 67413405) is 3-O-tert-butyl 1-O-methyl (2S)-2-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]propanedioate;hydrochloride.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl (2S)-2-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]propanedioate;hydrochloride?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl (2S)-2-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]propanedioate;hydrochloride is COC(=O)[C@H](CCN(Cc1ccc(OC)cc1)C(C)C)C(=O)OC(C)(C)C.Cl.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl (2S)-2-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]propanedioate;hydrochloride?
The InChIKey is WNFKCQZZCNLEGX-FERBBOLQSA-N. The full InChI is InChI=1S/C21H33NO5.ClH/c1-15(2)22(14-16-8-10-17(25-6)11-9-16)13-12-18(19(23)26-7)20(24)27-21(3,4)5;/h8-11,15,18H,12-14H2,1-7H3;1H/t18-;/m0./s1.
What are the key properties of 3-O-tert-butyl 1-O-methyl (2S)-2-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]propanedioate;hydrochloride?
3-O-tert-butyl 1-O-methyl (2S)-2-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]propanedioate;hydrochloride has a molecular weight of 415.96 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl (2S)-2-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]propanedioate;hydrochloride is sourced from PubChem (CID 67413405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).