methyl 3-amino-4-oxo-4-(2-oxopropylamino)butanoate

C8H14N2O4 — CID 59082673

IUPACmethyl 3-amino-4-oxo-4-(2-oxopropylamino)butanoate
SMILESCOC(=O)CC(N)C(=O)NCC(C)=O
InChIInChI=1S/C8H14N2O4/c1-5(11)4-10-8(13)6(9)3-7(12)14-2/h6H,3-4,9H2,1-2H3,(H,10,13)
InChIKeyZCRSRKRHRINMTO-UHFFFAOYSA-N
MW202.21 g/mol
LogP-1.42
Rot. Bonds5

About methyl 3-amino-4-oxo-4-(2-oxopropylamino)butanoate

methyl 3-amino-4-oxo-4-(2-oxopropylamino)butanoate (PubChem CID 59082673) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is methyl 3-amino-4-oxo-4-(2-oxopropylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-amino-4-oxo-4-(2-oxopropylamino)butanoate
PubChem CID59082673
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Namemethyl 3-amino-4-oxo-4-(2-oxopropylamino)butanoate
SMILESCOC(=O)CC(N)C(=O)NCC(C)=O
InChIInChI=1S/C8H14N2O4/c1-5(11)4-10-8(13)6(9)3-7(12)14-2/h6H,3-4,9H2,1-2H3,(H,10,13)
InChIKeyZCRSRKRHRINMTO-UHFFFAOYSA-N
XLogP-1.42
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-oxo-4-(2-oxopropylamino)butanoate?
The IUPAC name of methyl 3-amino-4-oxo-4-(2-oxopropylamino)butanoate (CID 59082673) is methyl 3-amino-4-oxo-4-(2-oxopropylamino)butanoate.
What is the SMILES notation for methyl 3-amino-4-oxo-4-(2-oxopropylamino)butanoate?
The canonical SMILES for methyl 3-amino-4-oxo-4-(2-oxopropylamino)butanoate is COC(=O)CC(N)C(=O)NCC(C)=O.
What is the InChIKey of methyl 3-amino-4-oxo-4-(2-oxopropylamino)butanoate?
The InChIKey is ZCRSRKRHRINMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4/c1-5(11)4-10-8(13)6(9)3-7(12)14-2/h6H,3-4,9H2,1-2H3,(H,10,13).
What are the key properties of methyl 3-amino-4-oxo-4-(2-oxopropylamino)butanoate?
methyl 3-amino-4-oxo-4-(2-oxopropylamino)butanoate has a molecular weight of 202.21 g/mol, XLogP of -1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-oxo-4-(2-oxopropylamino)butanoate is sourced from PubChem (CID 59082673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).