methyl (2S)-2-[(2-methoxy-2-oxoacetyl)amino]propanoate

C7H11NO5 — CID 14985583

IUPACmethyl (2S)-2-[(2-methoxy-2-oxoacetyl)amino]propanoate
SMILESCOC(=O)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C7H11NO5/c1-4(6(10)12-2)8-5(9)7(11)13-3/h4H,1-3H3,(H,8,9)/t4-/m0/s1
InChIKeyIZMOPUMXXXBDGX-BYPYZUCNSA-N
MW189.17 g/mol
LogP-1.16
Rot. Bonds2

About methyl (2S)-2-[(2-methoxy-2-oxoacetyl)amino]propanoate

methyl (2S)-2-[(2-methoxy-2-oxoacetyl)amino]propanoate (PubChem CID 14985583) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methoxy-2-oxoacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methoxy-2-oxoacetyl)amino]propanoate
PubChem CID14985583
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Namemethyl (2S)-2-[(2-methoxy-2-oxoacetyl)amino]propanoate
SMILESCOC(=O)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C7H11NO5/c1-4(6(10)12-2)8-5(9)7(11)13-3/h4H,1-3H3,(H,8,9)/t4-/m0/s1
InChIKeyIZMOPUMXXXBDGX-BYPYZUCNSA-N
XLogP-1.16
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methoxy-2-oxoacetyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(2-methoxy-2-oxoacetyl)amino]propanoate (CID 14985583) is methyl (2S)-2-[(2-methoxy-2-oxoacetyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methoxy-2-oxoacetyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-methoxy-2-oxoacetyl)amino]propanoate is COC(=O)C(=O)N[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(2-methoxy-2-oxoacetyl)amino]propanoate?
The InChIKey is IZMOPUMXXXBDGX-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H11NO5/c1-4(6(10)12-2)8-5(9)7(11)13-3/h4H,1-3H3,(H,8,9)/t4-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methoxy-2-oxoacetyl)amino]propanoate?
methyl (2S)-2-[(2-methoxy-2-oxoacetyl)amino]propanoate has a molecular weight of 189.17 g/mol, XLogP of -1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methoxy-2-oxoacetyl)amino]propanoate is sourced from PubChem (CID 14985583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).