4-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid

C9H17NO4 — CID 61498725

IUPAC4-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid
SMILESCCOC(=O)C(C)NCCCC(=O)O
InChIInChI=1S/C9H17NO4/c1-3-14-9(13)7(2)10-6-4-5-8(11)12/h7,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyAFVDUYQDCZIQIY-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.39
Rot. Bonds7

About 4-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid

4-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid (PubChem CID 61498725) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid
PubChem CID61498725
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name4-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid
SMILESCCOC(=O)C(C)NCCCC(=O)O
InChIInChI=1S/C9H17NO4/c1-3-14-9(13)7(2)10-6-4-5-8(11)12/h7,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyAFVDUYQDCZIQIY-UHFFFAOYSA-N
XLogP0.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid (CID 61498725) is 4-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid is CCOC(=O)C(C)NCCCC(=O)O.
What is the InChIKey of 4-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid?
The InChIKey is AFVDUYQDCZIQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-3-14-9(13)7(2)10-6-4-5-8(11)12/h7,10H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 4-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid?
4-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid has a molecular weight of 203.24 g/mol, XLogP of 0.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid is sourced from PubChem (CID 61498725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).