methyl (2S)-4-methyl-2-(oxamoylamino)pentanoate

C9H16N2O4 — CID 139591353

IUPACmethyl (2S)-4-methyl-2-(oxamoylamino)pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C(N)=O
InChIInChI=1S/C9H16N2O4/c1-5(2)4-6(9(14)15-3)11-8(13)7(10)12/h5-6H,4H2,1-3H3,(H2,10,12)(H,11,13)/t6-/m0/s1
InChIKeyYOAIPUXWHBBNOK-LURJTMIESA-N
MW216.24 g/mol
LogP-0.82
Rot. Bonds4

About methyl (2S)-4-methyl-2-(oxamoylamino)pentanoate

methyl (2S)-4-methyl-2-(oxamoylamino)pentanoate (PubChem CID 139591353) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-(oxamoylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-(oxamoylamino)pentanoate
PubChem CID139591353
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Namemethyl (2S)-4-methyl-2-(oxamoylamino)pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C(N)=O
InChIInChI=1S/C9H16N2O4/c1-5(2)4-6(9(14)15-3)11-8(13)7(10)12/h5-6H,4H2,1-3H3,(H2,10,12)(H,11,13)/t6-/m0/s1
InChIKeyYOAIPUXWHBBNOK-LURJTMIESA-N
XLogP-0.82
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-4-methyl-2-(oxamoylamino)pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-(oxamoylamino)pentanoate (CID 139591353) is methyl (2S)-4-methyl-2-(oxamoylamino)pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-(oxamoylamino)pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-(oxamoylamino)pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)C(N)=O.
What is the InChIKey of methyl (2S)-4-methyl-2-(oxamoylamino)pentanoate?
The InChIKey is YOAIPUXWHBBNOK-LURJTMIESA-N. The full InChI is InChI=1S/C9H16N2O4/c1-5(2)4-6(9(14)15-3)11-8(13)7(10)12/h5-6H,4H2,1-3H3,(H2,10,12)(H,11,13)/t6-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-(oxamoylamino)pentanoate?
methyl (2S)-4-methyl-2-(oxamoylamino)pentanoate has a molecular weight of 216.24 g/mol, XLogP of -0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-(oxamoylamino)pentanoate is sourced from PubChem (CID 139591353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).