ditert-butyl 2-[amino-(4-hydroxyphenyl)methyl]propanedioate

C18H27NO5 — CID 174570665

IUPACditert-butyl 2-[amino-(4-hydroxyphenyl)methyl]propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)C(N)c1ccc(O)cc1
InChIInChI=1S/C18H27NO5/c1-17(2,3)23-15(21)13(16(22)24-18(4,5)6)14(19)11-7-9-12(20)10-8-11/h7-10,13-14,20H,19H2,1-6H3
InChIKeyAXHWQZUFTUSLKB-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.69
Rot. Bonds4

About ditert-butyl 2-[amino-(4-hydroxyphenyl)methyl]propanedioate

ditert-butyl 2-[amino-(4-hydroxyphenyl)methyl]propanedioate (PubChem CID 174570665) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is ditert-butyl 2-[amino-(4-hydroxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[amino-(4-hydroxyphenyl)methyl]propanedioate
PubChem CID174570665
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Nameditert-butyl 2-[amino-(4-hydroxyphenyl)methyl]propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)C(N)c1ccc(O)cc1
InChIInChI=1S/C18H27NO5/c1-17(2,3)23-15(21)13(16(22)24-18(4,5)6)14(19)11-7-9-12(20)10-8-11/h7-10,13-14,20H,19H2,1-6H3
InChIKeyAXHWQZUFTUSLKB-UHFFFAOYSA-N
XLogP2.69
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(4-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 68676560
tert-butyl 2-[(2-hydroxyacetyl)amino]-2-(4-hydroxyphenyl)acetate
CID 101086095
(2R)-2-[amino-(4-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57363280
2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 53445049
tert-butyl 2-(4-hydroxyphenyl)-2-[3-[[1-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propylamino]acetate
CID 101086089
tert-butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate
CID 59893070
tert-butyl 2-amino-2-(4-bromophenyl)acetate
CID 90487455
CID 174697637
CID 174697637
tert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate
CID 151116250
4-[(1S)-1-amino-2-methylpropyl]phenol
CID 55278792
4-(1,2-diaminopropyl)phenol
CID 24841393
ethyl (3S)-3-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86587223

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[amino-(4-hydroxyphenyl)methyl]propanedioate?
The IUPAC name of ditert-butyl 2-[amino-(4-hydroxyphenyl)methyl]propanedioate (CID 174570665) is ditert-butyl 2-[amino-(4-hydroxyphenyl)methyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[amino-(4-hydroxyphenyl)methyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[amino-(4-hydroxyphenyl)methyl]propanedioate is CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)C(N)c1ccc(O)cc1.
What is the InChIKey of ditert-butyl 2-[amino-(4-hydroxyphenyl)methyl]propanedioate?
The InChIKey is AXHWQZUFTUSLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5/c1-17(2,3)23-15(21)13(16(22)24-18(4,5)6)14(19)11-7-9-12(20)10-8-11/h7-10,13-14,20H,19H2,1-6H3.
What are the key properties of ditert-butyl 2-[amino-(4-hydroxyphenyl)methyl]propanedioate?
ditert-butyl 2-[amino-(4-hydroxyphenyl)methyl]propanedioate has a molecular weight of 337.42 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[amino-(4-hydroxyphenyl)methyl]propanedioate is sourced from PubChem (CID 174570665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).