5-O-benzyl 1-O-methyl 2-formamidopentanedioate

C14H17NO5 — CID 143275903

IUPAC5-O-benzyl 1-O-methyl 2-formamidopentanedioate
SMILESCOC(=O)C(CCC(=O)OCc1ccccc1)NC=O
InChIInChI=1S/C14H17NO5/c1-19-14(18)12(15-10-16)7-8-13(17)20-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,15,16)
InChIKeyXEWHIYJYGLBLBX-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.80
Rot. Bonds8

About 5-O-benzyl 1-O-methyl 2-formamidopentanedioate

5-O-benzyl 1-O-methyl 2-formamidopentanedioate (PubChem CID 143275903) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 5-O-benzyl 1-O-methyl 2-formamidopentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-methyl 2-formamidopentanedioate
PubChem CID143275903
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name5-O-benzyl 1-O-methyl 2-formamidopentanedioate
SMILESCOC(=O)C(CCC(=O)OCc1ccccc1)NC=O
InChIInChI=1S/C14H17NO5/c1-19-14(18)12(15-10-16)7-8-13(17)20-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,15,16)
InChIKeyXEWHIYJYGLBLBX-UHFFFAOYSA-N
XLogP0.80
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-formamido-3-phenylpropanoate
CID 595529
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
benzyl propanoate;tert-butyl 2-methoxyacetate;ditert-butyl 2-formamidopentanedioate;methylsulfanylmethane
CID 164563433
5-O-benzyl 1-O-methyl (2R)-2-(2,2,2-trichloroethoxycarbonylamino)pentanedioate
CID 162413768
diphenyl (2S)-2-formamidopentanedioate
CID 174477381
5-O-benzyl 1-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanedioate
CID 118896855
dimethyl 2-aminopentanedioate;dimethyl 2-[(1-ethoxy-1,5-dioxo-5-phenylmethoxypentan-2-yl)carbamoylamino]pentanedioate;ethane
CID 144671216
(2S)-2-(carbamoylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 174272208
6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate
CID 24978294
dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
benzyl (4S)-4-fluoropentanoate
CID 162416936

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-methyl 2-formamidopentanedioate?
The IUPAC name of 5-O-benzyl 1-O-methyl 2-formamidopentanedioate (CID 143275903) is 5-O-benzyl 1-O-methyl 2-formamidopentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-methyl 2-formamidopentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-methyl 2-formamidopentanedioate is COC(=O)C(CCC(=O)OCc1ccccc1)NC=O.
What is the InChIKey of 5-O-benzyl 1-O-methyl 2-formamidopentanedioate?
The InChIKey is XEWHIYJYGLBLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-19-14(18)12(15-10-16)7-8-13(17)20-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,15,16).
What are the key properties of 5-O-benzyl 1-O-methyl 2-formamidopentanedioate?
5-O-benzyl 1-O-methyl 2-formamidopentanedioate has a molecular weight of 279.29 g/mol, XLogP of 0.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-methyl 2-formamidopentanedioate is sourced from PubChem (CID 143275903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).