3-[(4-ethoxy-4-oxobutyl)amino]propanoic acid

C9H17NO4 — CID 64579324

IUPAC3-[(4-ethoxy-4-oxobutyl)amino]propanoic acid
SMILESCCOC(=O)CCCNCCC(=O)O
InChIInChI=1S/C9H17NO4/c1-2-14-9(13)4-3-6-10-7-5-8(11)12/h10H,2-7H2,1H3,(H,11,12)
InChIKeyWWQSCFCWOONGSI-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.39
Rot. Bonds8

About 3-[(4-ethoxy-4-oxobutyl)amino]propanoic acid

3-[(4-ethoxy-4-oxobutyl)amino]propanoic acid (PubChem CID 64579324) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-[(4-ethoxy-4-oxobutyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-ethoxy-4-oxobutyl)amino]propanoic acid
PubChem CID64579324
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name3-[(4-ethoxy-4-oxobutyl)amino]propanoic acid
SMILESCCOC(=O)CCCNCCC(=O)O
InChIInChI=1S/C9H17NO4/c1-2-14-9(13)4-3-6-10-7-5-8(11)12/h10H,2-7H2,1H3,(H,11,12)
InChIKeyWWQSCFCWOONGSI-UHFFFAOYSA-N
XLogP0.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(propylamino)butanoate;hydrochloride
CID 88662585
ethyl 4-(4-hydroxybutylamino)butanoate
CID 64580289
5-ethoxy-5-oxopentanoic acid;pentanedioic acid
CID 161278417
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
23-ethoxy-23-oxotricosanoic acid
CID 67326593
ethyl 3-(octylamino)propanoate
CID 46318537
5-[(4-ethoxy-4-oxobutyl)amino]-5-oxopentanoic acid
CID 64576360
ethyl 4-hydrazinylbutanoate;hydrochloride
CID 88780501
4-[(4-methoxy-4-oxobutyl)amino]butanoic acid
CID 139888388
diethyl decanedioate;propanedioic acid
CID 174518023
ethyl 4-[3-(2-methoxyethoxy)propylamino]butanoate
CID 103605712
diethyl hexanedioate
CID 160747628

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxy-4-oxobutyl)amino]propanoic acid?
The IUPAC name of 3-[(4-ethoxy-4-oxobutyl)amino]propanoic acid (CID 64579324) is 3-[(4-ethoxy-4-oxobutyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-ethoxy-4-oxobutyl)amino]propanoic acid?
The canonical SMILES for 3-[(4-ethoxy-4-oxobutyl)amino]propanoic acid is CCOC(=O)CCCNCCC(=O)O.
What is the InChIKey of 3-[(4-ethoxy-4-oxobutyl)amino]propanoic acid?
The InChIKey is WWQSCFCWOONGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-2-14-9(13)4-3-6-10-7-5-8(11)12/h10H,2-7H2,1H3,(H,11,12).
What are the key properties of 3-[(4-ethoxy-4-oxobutyl)amino]propanoic acid?
3-[(4-ethoxy-4-oxobutyl)amino]propanoic acid has a molecular weight of 203.24 g/mol, XLogP of 0.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxy-4-oxobutyl)amino]propanoic acid is sourced from PubChem (CID 64579324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).