1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate

C17H29NO8 — CID 11440260

IUPAC1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
SMILESCOC(=O)C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO8/c1-16(2,3)25-13(20)10(12(19)23-7)9-11(14(21)24-8)18-15(22)26-17(4,5)6/h10-11H,9H2,1-8H3,(H,18,22)/t10?,11-/m0/s1
InChIKeyLBIGDMSPZRCSGK-DTIOYNMSSA-N
MW375.42 g/mol
LogP1.57
Rot. Bonds6

About 1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate

1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate (PubChem CID 11440260) has the molecular formula C17H29NO8 and a molecular weight of 375.42 g/mol. Its IUPAC name is 1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
PubChem CID11440260
Molecular FormulaC17H29NO8
Molecular Weight375.42 g/mol
Exact Mass375.19
IUPAC Name1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
SMILESCOC(=O)C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO8/c1-16(2,3)25-13(20)10(12(19)23-7)9-11(14(21)24-8)18-15(22)26-17(4,5)6/h10-11H,9H2,1-8H3,(H,18,22)/t10?,11-/m0/s1
InChIKeyLBIGDMSPZRCSGK-DTIOYNMSSA-N
XLogP1.57
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 51.57
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

trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 10806529
3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate
CID 141234633
methyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129247710
methyl (2S,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 58519403
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
methyl (2R)-3-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]ditellanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10556298
ditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 102004003
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-prop-1-enyl]pentanedioate
CID 135696834
dimethyl (2R)-2-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 123400518
methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 59676163
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate (CID 11440260) is 1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate is COC(=O)C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate?
The InChIKey is LBIGDMSPZRCSGK-DTIOYNMSSA-N. The full InChI is InChI=1S/C17H29NO8/c1-16(2,3)25-13(20)10(12(19)23-7)9-11(14(21)24-8)18-15(22)26-17(4,5)6/h10-11H,9H2,1-8H3,(H,18,22)/t10?,11-/m0/s1.
What are the key properties of 1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate?
1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate has a molecular weight of 375.42 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate is sourced from PubChem (CID 11440260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).