4-O-tert-butyl 1-O,1-O-dimethyl 2-amino-1-hydroxybutane-1,1,4-tricarboxylate

C13H23NO7 — CID 86751149

IUPAC4-O-tert-butyl 1-O,1-O-dimethyl 2-amino-1-hydroxybutane-1,1,4-tricarboxylate
SMILESCOC(=O)C(O)(C(=O)OC)C(N)CCC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO7/c1-12(2,3)21-9(15)7-6-8(14)13(18,10(16)19-4)11(17)20-5/h8,18H,6-7,14H2,1-5H3
InChIKeyKZAPQAWHRKQRHL-UHFFFAOYSA-N
MW305.33 g/mol
LogP-0.49
Rot. Bonds6

About 4-O-tert-butyl 1-O,1-O-dimethyl 2-amino-1-hydroxybutane-1,1,4-tricarboxylate

4-O-tert-butyl 1-O,1-O-dimethyl 2-amino-1-hydroxybutane-1,1,4-tricarboxylate (PubChem CID 86751149) has the molecular formula C13H23NO7 and a molecular weight of 305.33 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O,1-O-dimethyl 2-amino-1-hydroxybutane-1,1,4-tricarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O,1-O-dimethyl 2-amino-1-hydroxybutane-1,1,4-tricarboxylate
PubChem CID86751149
Molecular FormulaC13H23NO7
Molecular Weight305.33 g/mol
Exact Mass305.15
IUPAC Name4-O-tert-butyl 1-O,1-O-dimethyl 2-amino-1-hydroxybutane-1,1,4-tricarboxylate
SMILESCOC(=O)C(O)(C(=O)OC)C(N)CCC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO7/c1-12(2,3)21-9(15)7-6-8(14)13(18,10(16)19-4)11(17)20-5/h8,18H,6-7,14H2,1-5H3
InChIKeyKZAPQAWHRKQRHL-UHFFFAOYSA-N
XLogP-0.49
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
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

tert-butyl (4R)-4-aminopentanoate
CID 58781983
tert-butyl 4,5-diaminopentanoate
CID 54288904
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
tert-butyl 4-methylpentanoate
CID 14724205
[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
CID 123691775
tert-butyl 4,4-bis(methylamino)butanoate
CID 89422372
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
2-amino-3-methoxycarbonyl-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 151139391
ditert-butyl (2R)-2-bromopentanedioate
CID 178130237
(2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 54069607
ditert-butyl 4-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanedioate
CID 88883424
tert-butyl (4S)-4-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-5-oxopentanoate
CID 22845505

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O,1-O-dimethyl 2-amino-1-hydroxybutane-1,1,4-tricarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O,1-O-dimethyl 2-amino-1-hydroxybutane-1,1,4-tricarboxylate (CID 86751149) is 4-O-tert-butyl 1-O,1-O-dimethyl 2-amino-1-hydroxybutane-1,1,4-tricarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O,1-O-dimethyl 2-amino-1-hydroxybutane-1,1,4-tricarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O,1-O-dimethyl 2-amino-1-hydroxybutane-1,1,4-tricarboxylate is COC(=O)C(O)(C(=O)OC)C(N)CCC(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O,1-O-dimethyl 2-amino-1-hydroxybutane-1,1,4-tricarboxylate?
The InChIKey is KZAPQAWHRKQRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO7/c1-12(2,3)21-9(15)7-6-8(14)13(18,10(16)19-4)11(17)20-5/h8,18H,6-7,14H2,1-5H3.
What are the key properties of 4-O-tert-butyl 1-O,1-O-dimethyl 2-amino-1-hydroxybutane-1,1,4-tricarboxylate?
4-O-tert-butyl 1-O,1-O-dimethyl 2-amino-1-hydroxybutane-1,1,4-tricarboxylate has a molecular weight of 305.33 g/mol, XLogP of -0.49, 6 rotatable bonds, 2 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-dimethyl 2-amino-1-hydroxybutane-1,1,4-tricarboxylate is sourced from PubChem (CID 86751149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).