1-O,3-O-ditert-butyl 2-O-methyl (1S,2R)-1-aminopropane-1,2,3-tricarboxylate

C15H27NO6 — CID 10757845

IUPAC1-O,3-O-ditert-butyl 2-O-methyl (1S,2R)-1-aminopropane-1,2,3-tricarboxylate
SMILESCOC(=O)[C@H](CC(=O)OC(C)(C)C)[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO6/c1-14(2,3)21-10(17)8-9(12(18)20-7)11(16)13(19)22-15(4,5)6/h9,11H,8,16H2,1-7H3/t9-,11+/m1/s1
InChIKeySWAVQUCQHALXTR-KOLCDFICSA-N
MW317.38 g/mol
LogP1.18
Rot. Bonds5

About 1-O,3-O-ditert-butyl 2-O-methyl (1S,2R)-1-aminopropane-1,2,3-tricarboxylate

1-O,3-O-ditert-butyl 2-O-methyl (1S,2R)-1-aminopropane-1,2,3-tricarboxylate (PubChem CID 10757845) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is 1-O,3-O-ditert-butyl 2-O-methyl (1S,2R)-1-aminopropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O,3-O-ditert-butyl 2-O-methyl (1S,2R)-1-aminopropane-1,2,3-tricarboxylate
PubChem CID10757845
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Name1-O,3-O-ditert-butyl 2-O-methyl (1S,2R)-1-aminopropane-1,2,3-tricarboxylate
SMILESCOC(=O)[C@H](CC(=O)OC(C)(C)C)[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO6/c1-14(2,3)21-10(17)8-9(12(18)20-7)11(16)13(19)22-15(4,5)6/h9,11H,8,16H2,1-7H3/t9-,11+/m1/s1
InChIKeySWAVQUCQHALXTR-KOLCDFICSA-N
XLogP1.18
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O,3-O-ditert-butyl 2-O-methyl (1S,2R)-1-aminopropane-1,2,3-tricarboxylate with MolForge

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Related Compounds

[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
CID 123691775
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
tert-butyl 3,3-diaminopropanoate
CID 57031897
ditert-butyl 2-amino-3-(aminomethyl)butanedioate
CID 154956810
1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate
CID 14352279
5-[(2-methylpropan-2-yl)oxy]-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 19038649
1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate
CID 13042474
tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate
CID 139456392
tert-butyl (3S)-3,4-diamino-4-oxobutanoate
CID 7019655
(2R)-2-[(1R)-1-methoxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58289532
4-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
CID 11761243
tert-butyl 4-amino-3-methoxybutanoate
CID 102921115

Frequently Asked Questions

What is the IUPAC name of 1-O,3-O-ditert-butyl 2-O-methyl (1S,2R)-1-aminopropane-1,2,3-tricarboxylate?
The IUPAC name of 1-O,3-O-ditert-butyl 2-O-methyl (1S,2R)-1-aminopropane-1,2,3-tricarboxylate (CID 10757845) is 1-O,3-O-ditert-butyl 2-O-methyl (1S,2R)-1-aminopropane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O,3-O-ditert-butyl 2-O-methyl (1S,2R)-1-aminopropane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O,3-O-ditert-butyl 2-O-methyl (1S,2R)-1-aminopropane-1,2,3-tricarboxylate is COC(=O)[C@H](CC(=O)OC(C)(C)C)[C@H](N)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O,3-O-ditert-butyl 2-O-methyl (1S,2R)-1-aminopropane-1,2,3-tricarboxylate?
The InChIKey is SWAVQUCQHALXTR-KOLCDFICSA-N. The full InChI is InChI=1S/C15H27NO6/c1-14(2,3)21-10(17)8-9(12(18)20-7)11(16)13(19)22-15(4,5)6/h9,11H,8,16H2,1-7H3/t9-,11+/m1/s1.
What are the key properties of 1-O,3-O-ditert-butyl 2-O-methyl (1S,2R)-1-aminopropane-1,2,3-tricarboxylate?
1-O,3-O-ditert-butyl 2-O-methyl (1S,2R)-1-aminopropane-1,2,3-tricarboxylate has a molecular weight of 317.38 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,3-O-ditert-butyl 2-O-methyl (1S,2R)-1-aminopropane-1,2,3-tricarboxylate is sourced from PubChem (CID 10757845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).