methyl 2-(3-hydroxypropylamino)-2-oxoacetate

C6H11NO4 — CID 45082405

IUPACmethyl 2-(3-hydroxypropylamino)-2-oxoacetate
SMILESCOC(=O)C(=O)NCCCO
InChIInChI=1S/C6H11NO4/c1-11-6(10)5(9)7-3-2-4-8/h8H,2-4H2,1H3,(H,7,9)
InChIKeyPWBZRLUXMWOWMH-UHFFFAOYSA-N
MW161.16 g/mol
LogP-1.34
Rot. Bonds3

About methyl 2-(3-hydroxypropylamino)-2-oxoacetate

methyl 2-(3-hydroxypropylamino)-2-oxoacetate (PubChem CID 45082405) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is methyl 2-(3-hydroxypropylamino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(3-hydroxypropylamino)-2-oxoacetate
PubChem CID45082405
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Namemethyl 2-(3-hydroxypropylamino)-2-oxoacetate
SMILESCOC(=O)C(=O)NCCCO
InChIInChI=1S/C6H11NO4/c1-11-6(10)5(9)7-3-2-4-8/h8H,2-4H2,1H3,(H,7,9)
InChIKeyPWBZRLUXMWOWMH-UHFFFAOYSA-N
XLogP-1.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(2-methoxy-2-oxoacetyl)amino]butylamino]-2-oxoacetate
CID 118608572
methyl 2-[6-[(2-methoxy-2-oxoacetyl)amino]hexylamino]-2-oxoacetate;N-octyl-N'-[6-[[2-(octylamino)-2-oxoacetyl]amino]hexyl]oxamide
CID 158140787
methyl 2-[3-[[3-[(2-methoxy-2-oxoacetyl)amino]propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-2-oxoacetate
CID 175696779
methyl (Z)-3-(3-hydroxypropylamino)-2-propan-2-ylbut-2-enoate
CID 23261226
methyl 2-[3-[[[[[[[[[[[[3-[(2-methoxy-2-oxoacetyl)amino]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propylamino]-2-oxoacetate
CID 175696771
methyl 2-[3-[ethoxy(dimethyl)silyl]propylamino]-2-oxoacetate
CID 175715117
ethyl 2-[12-[(2-ethoxy-2-oxoacetyl)amino]dodecylamino]-2-oxoacetate
CID 102308082
N'-(2,2-dimethoxyethyl)-N-(5-hydroxypentyl)oxamide
CID 108525813
2-ethoxy-N-(3-hydroxypropyl)-3-methoxypropanamide
CID 118186338
N'-butan-2-yl-N-(3-hydroxypropyl)oxamide
CID 2914177
N'-(2-acetamidoethyl)-N-(5-hydroxypentyl)oxamide
CID 108525833
N-(3-hydroxypropyl)-N'-prop-2-enyloxamide
CID 3099196

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-hydroxypropylamino)-2-oxoacetate?
The IUPAC name of methyl 2-(3-hydroxypropylamino)-2-oxoacetate (CID 45082405) is methyl 2-(3-hydroxypropylamino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(3-hydroxypropylamino)-2-oxoacetate?
The canonical SMILES for methyl 2-(3-hydroxypropylamino)-2-oxoacetate is COC(=O)C(=O)NCCCO.
What is the InChIKey of methyl 2-(3-hydroxypropylamino)-2-oxoacetate?
The InChIKey is PWBZRLUXMWOWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4/c1-11-6(10)5(9)7-3-2-4-8/h8H,2-4H2,1H3,(H,7,9).
What are the key properties of methyl 2-(3-hydroxypropylamino)-2-oxoacetate?
methyl 2-(3-hydroxypropylamino)-2-oxoacetate has a molecular weight of 161.16 g/mol, XLogP of -1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-hydroxypropylamino)-2-oxoacetate is sourced from PubChem (CID 45082405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).