4-[acetyl(2-carboxyethyl)amino]butanoic acid

C9H15NO5 — CID 82323147

IUPAC4-[acetyl(2-carboxyethyl)amino]butanoic acid
SMILESCC(=O)N(CCCC(=O)O)CCC(=O)O
InChIInChI=1S/C9H15NO5/c1-7(11)10(6-4-9(14)15)5-2-3-8(12)13/h2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyHDVBLIDXNPDCFX-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.17
Rot. Bonds7

About 4-[acetyl(2-carboxyethyl)amino]butanoic acid

4-[acetyl(2-carboxyethyl)amino]butanoic acid (PubChem CID 82323147) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is 4-[acetyl(2-carboxyethyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[acetyl(2-carboxyethyl)amino]butanoic acid
PubChem CID82323147
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name4-[acetyl(2-carboxyethyl)amino]butanoic acid
SMILESCC(=O)N(CCCC(=O)O)CCC(=O)O
InChIInChI=1S/C9H15NO5/c1-7(11)10(6-4-9(14)15)5-2-3-8(12)13/h2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyHDVBLIDXNPDCFX-UHFFFAOYSA-N
XLogP0.17
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[acetyl(2-carboxyethyl)amino]butanoic acid?
The IUPAC name of 4-[acetyl(2-carboxyethyl)amino]butanoic acid (CID 82323147) is 4-[acetyl(2-carboxyethyl)amino]butanoic acid.
What is the SMILES notation for 4-[acetyl(2-carboxyethyl)amino]butanoic acid?
The canonical SMILES for 4-[acetyl(2-carboxyethyl)amino]butanoic acid is CC(=O)N(CCCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-[acetyl(2-carboxyethyl)amino]butanoic acid?
The InChIKey is HDVBLIDXNPDCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-7(11)10(6-4-9(14)15)5-2-3-8(12)13/h2-6H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-[acetyl(2-carboxyethyl)amino]butanoic acid?
4-[acetyl(2-carboxyethyl)amino]butanoic acid has a molecular weight of 217.22 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[acetyl(2-carboxyethyl)amino]butanoic acid is sourced from PubChem (CID 82323147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).