4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

C14H25NO6 — CID 118190807

IUPAC4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCCCCOC(=O)CC(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C14H25NO6/c1-6-7-8-20-11(16)9-10(12(17)19-5)15-13(18)21-14(2,3)4/h10H,6-9H2,1-5H3,(H,15,18)
InChIKeyBQOJZQSJHADOMU-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.79
Rot. Bonds7

About 4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 118190807) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

Compound Name4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
PubChem CID118190807
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Name4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCCCCOC(=O)CC(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C14H25NO6/c1-6-7-8-20-11(16)9-10(12(17)19-5)15-13(18)21-14(2,3)4/h10H,6-9H2,1-5H3,(H,15,18)
InChIKeyBQOJZQSJHADOMU-UHFFFAOYSA-N
XLogP1.79
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134525885
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
butyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166507013
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 59676163
bis(2-trimethylsilylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 162728324
methyl (2R)-2-(butoxycarbonylamino)butanoate
CID 137445344
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-propoxypentanedioate
CID 58331111
methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419541
trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 10806529
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511

Frequently Asked Questions

What is the IUPAC name of 4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The IUPAC name of 4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 118190807) is 4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.
What is the SMILES notation for 4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The canonical SMILES for 4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is CCCCOC(=O)CC(NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of 4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The InChIKey is BQOJZQSJHADOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO6/c1-6-7-8-20-11(16)9-10(12(17)19-5)15-13(18)21-14(2,3)4/h10H,6-9H2,1-5H3,(H,15,18).
What are the key properties of 4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 303.36 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 118190807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).