methyl (2S)-2-(ethoxycarbonylamino)-4-oxobutanoate

C8H13NO5 — CID 11390071

IUPACmethyl (2S)-2-(ethoxycarbonylamino)-4-oxobutanoate
SMILESCCOC(=O)N[C@@H](CC=O)C(=O)OC
InChIInChI=1S/C8H13NO5/c1-3-14-8(12)9-6(4-5-10)7(11)13-2/h5-6H,3-4H2,1-2H3,(H,9,12)/t6-/m0/s1
InChIKeyXDJCKPAVVQSDRV-LURJTMIESA-N
MW203.19 g/mol
LogP-0.14
Rot. Bonds5

About methyl (2S)-2-(ethoxycarbonylamino)-4-oxobutanoate

methyl (2S)-2-(ethoxycarbonylamino)-4-oxobutanoate (PubChem CID 11390071) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is methyl (2S)-2-(ethoxycarbonylamino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(ethoxycarbonylamino)-4-oxobutanoate
PubChem CID11390071
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Namemethyl (2S)-2-(ethoxycarbonylamino)-4-oxobutanoate
SMILESCCOC(=O)N[C@@H](CC=O)C(=O)OC
InChIInChI=1S/C8H13NO5/c1-3-14-8(12)9-6(4-5-10)7(11)13-2/h5-6H,3-4H2,1-2H3,(H,9,12)/t6-/m0/s1
InChIKeyXDJCKPAVVQSDRV-LURJTMIESA-N
XLogP-0.14
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(ethoxycarbonylamino)-4-oxobutanoate?
The IUPAC name of methyl (2S)-2-(ethoxycarbonylamino)-4-oxobutanoate (CID 11390071) is methyl (2S)-2-(ethoxycarbonylamino)-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-(ethoxycarbonylamino)-4-oxobutanoate?
The canonical SMILES for methyl (2S)-2-(ethoxycarbonylamino)-4-oxobutanoate is CCOC(=O)N[C@@H](CC=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(ethoxycarbonylamino)-4-oxobutanoate?
The InChIKey is XDJCKPAVVQSDRV-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO5/c1-3-14-8(12)9-6(4-5-10)7(11)13-2/h5-6H,3-4H2,1-2H3,(H,9,12)/t6-/m0/s1.
What are the key properties of methyl (2S)-2-(ethoxycarbonylamino)-4-oxobutanoate?
methyl (2S)-2-(ethoxycarbonylamino)-4-oxobutanoate has a molecular weight of 203.19 g/mol, XLogP of -0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(ethoxycarbonylamino)-4-oxobutanoate is sourced from PubChem (CID 11390071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).