2-amino-4-(3-oxobutoxy)butanoic acid

C8H15NO4 — CID 146272358

IUPAC2-amino-4-(3-oxobutoxy)butanoic acid
SMILESCC(=O)CCOCCC(N)C(=O)O
InChIInChI=1S/C8H15NO4/c1-6(10)2-4-13-5-3-7(9)8(11)12/h7H,2-5,9H2,1H3,(H,11,12)
InChIKeyNUPQLCZDRKUZGO-UHFFFAOYSA-N
MW189.21 g/mol
LogP-0.22
Rot. Bonds7

About 2-amino-4-(3-oxobutoxy)butanoic acid

2-amino-4-(3-oxobutoxy)butanoic acid (PubChem CID 146272358) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-amino-4-(3-oxobutoxy)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(3-oxobutoxy)butanoic acid
PubChem CID146272358
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name2-amino-4-(3-oxobutoxy)butanoic acid
SMILESCC(=O)CCOCCC(N)C(=O)O
InChIInChI=1S/C8H15NO4/c1-6(10)2-4-13-5-3-7(9)8(11)12/h7H,2-5,9H2,1H3,(H,11,12)
InChIKeyNUPQLCZDRKUZGO-UHFFFAOYSA-N
XLogP-0.22
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-0.22
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

(2S)-2-amino-4-(3-methylbutoxy)butanoic acid
CID 106702741
(2R)-2-amino-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid
CID 106702905
2-amino-4-[2-(2-butoxyethoxy)ethoxy]butanoic acid
CID 104563512
2-amino-4-[2-(2-methylpropoxy)ethoxy]butanoic acid
CID 106448971
2-amino-4-[3-(2-methoxyethoxy)propoxy]butanoic acid
CID 103404603
2-amino-4-(2-butoxyethoxy)butanoic acid
CID 63040016
(2S)-2-amino-4-(2-methylpropoxy)butanoic acid
CID 103942646
2-amino-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 61490488
(2S)-2-amino-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 106702742
4-acetyloxy-2-aminobutanoic acid;methanethiol
CID 87646885
2-amino-5-(2-oxopropoxy)pentanoic acid
CID 88585596
(2S)-2-amino-4-(propan-2-ylideneamino)oxybutanoic acid
CID 129083322

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-oxobutoxy)butanoic acid?
The IUPAC name of 2-amino-4-(3-oxobutoxy)butanoic acid (CID 146272358) is 2-amino-4-(3-oxobutoxy)butanoic acid.
What is the SMILES notation for 2-amino-4-(3-oxobutoxy)butanoic acid?
The canonical SMILES for 2-amino-4-(3-oxobutoxy)butanoic acid is CC(=O)CCOCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-(3-oxobutoxy)butanoic acid?
The InChIKey is NUPQLCZDRKUZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-6(10)2-4-13-5-3-7(9)8(11)12/h7H,2-5,9H2,1H3,(H,11,12).
What are the key properties of 2-amino-4-(3-oxobutoxy)butanoic acid?
2-amino-4-(3-oxobutoxy)butanoic acid has a molecular weight of 189.21 g/mol, XLogP of -0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-oxobutoxy)butanoic acid is sourced from PubChem (CID 146272358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).