trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate

C14H23NO8 — CID 10806529

IUPACtrimethyl (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
InChIInChI=1S/C14H23NO8/c1-14(2,3)23-13(19)15-9(12(18)22-6)7-8(10(16)20-4)11(17)21-5/h8-9H,7H2,1-6H3,(H,15,19)/t9-/m0/s1
InChIKeyZARNUPMKLCNEMM-VIFPVBQESA-N
MW333.34 g/mol
LogP0.41
Rot. Bonds6

About trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate

trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate (PubChem CID 10806529) has the molecular formula C14H23NO8 and a molecular weight of 333.34 g/mol. Its IUPAC name is trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
PubChem CID10806529
Molecular FormulaC14H23NO8
Molecular Weight333.34 g/mol
Exact Mass333.14
IUPAC Nametrimethyl (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
InChIInChI=1S/C14H23NO8/c1-14(2,3)23-13(19)15-9(12(18)22-6)7-8(10(16)20-4)11(17)21-5/h8-9H,7H2,1-6H3,(H,15,19)/t9-/m0/s1
InChIKeyZARNUPMKLCNEMM-VIFPVBQESA-N
XLogP0.41
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.41
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

1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 11440260
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
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
3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate
CID 141234633
dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 88989959

Frequently Asked Questions

What is the IUPAC name of trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate?
The IUPAC name of trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate (CID 10806529) is trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate.
What is the SMILES notation for trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate?
The canonical SMILES for trimethyl (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.
What is the InChIKey of trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate?
The InChIKey is ZARNUPMKLCNEMM-VIFPVBQESA-N. The full InChI is InChI=1S/C14H23NO8/c1-14(2,3)23-13(19)15-9(12(18)22-6)7-8(10(16)20-4)11(17)21-5/h8-9H,7H2,1-6H3,(H,15,19)/t9-/m0/s1.
What are the key properties of trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate?
trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate has a molecular weight of 333.34 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate is sourced from PubChem (CID 10806529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).