4-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-phenylmethoxybutane-1,1,4-tricarboxylate

C22H33NO7 — CID 67553066

IUPAC4-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-phenylmethoxybutane-1,1,4-tricarboxylate
SMILESCCOC(=O)C(OCc1ccccc1)(C(=O)OCC)C(N)CCC(=O)OC(C)(C)C
InChIInChI=1S/C22H33NO7/c1-6-27-19(25)22(20(26)28-7-2,29-15-16-11-9-8-10-12-16)17(23)13-14-18(24)30-21(3,4)5/h8-12,17H,6-7,13-15,23H2,1-5H3
InChIKeyMIYLFKYFLVHBSL-UHFFFAOYSA-N
MW423.51 g/mol
LogP2.52
Rot. Bonds11

About 4-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-phenylmethoxybutane-1,1,4-tricarboxylate

4-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-phenylmethoxybutane-1,1,4-tricarboxylate (PubChem CID 67553066) has the molecular formula C22H33NO7 and a molecular weight of 423.51 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-phenylmethoxybutane-1,1,4-tricarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-phenylmethoxybutane-1,1,4-tricarboxylate
PubChem CID67553066
Molecular FormulaC22H33NO7
Molecular Weight423.51 g/mol
Exact Mass423.23
IUPAC Name4-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-phenylmethoxybutane-1,1,4-tricarboxylate
SMILESCCOC(=O)C(OCc1ccccc1)(C(=O)OCC)C(N)CCC(=O)OC(C)(C)C
InChIInChI=1S/C22H33NO7/c1-6-27-19(25)22(20(26)28-7-2,29-15-16-11-9-8-10-12-16)17(23)13-14-18(24)30-21(3,4)5/h8-12,17H,6-7,13-15,23H2,1-5H3
InChIKeyMIYLFKYFLVHBSL-UHFFFAOYSA-N
XLogP2.52
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,3-diamino-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-phenylmethoxycarbonylhexanoic acid
CID 174424737
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
CID 71052788
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
tert-butyl 3,3-diamino-3-phenylmethoxypropanoate
CID 174431834
ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908
tert-butyl 4-amino-5-(benzylamino)-5-oxopentanoate
CID 67334815
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid
CID 174442636
1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate
CID 175166959
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-phenylmethoxybutane-1,1,4-tricarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-phenylmethoxybutane-1,1,4-tricarboxylate (CID 67553066) is 4-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-phenylmethoxybutane-1,1,4-tricarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-phenylmethoxybutane-1,1,4-tricarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-phenylmethoxybutane-1,1,4-tricarboxylate is CCOC(=O)C(OCc1ccccc1)(C(=O)OCC)C(N)CCC(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-phenylmethoxybutane-1,1,4-tricarboxylate?
The InChIKey is MIYLFKYFLVHBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO7/c1-6-27-19(25)22(20(26)28-7-2,29-15-16-11-9-8-10-12-16)17(23)13-14-18(24)30-21(3,4)5/h8-12,17H,6-7,13-15,23H2,1-5H3.
What are the key properties of 4-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-phenylmethoxybutane-1,1,4-tricarboxylate?
4-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-phenylmethoxybutane-1,1,4-tricarboxylate has a molecular weight of 423.51 g/mol, XLogP of 2.52, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-phenylmethoxybutane-1,1,4-tricarboxylate is sourced from PubChem (CID 67553066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).