acetic acid;4-(ethylamino)butanoic acid

C8H17NO4 — CID 172564729

IUPACacetic acid;4-(ethylamino)butanoic acid
SMILESCC(=O)O.CCNCCCC(=O)O
InChIInChI=1S/C6H13NO2.C2H4O2/c1-2-7-5-3-4-6(8)9;1-2(3)4/h7H,2-5H2,1H3,(H,8,9);1H3,(H,3,4)
InChIKeyFNALZCDHBHFOBX-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.55
Rot. Bonds5

About acetic acid;4-(ethylamino)butanoic acid

acetic acid;4-(ethylamino)butanoic acid (PubChem CID 172564729) has the molecular formula C8H17NO4 and a molecular weight of 191.23 g/mol. Its IUPAC name is acetic acid;4-(ethylamino)butanoic acid.

Molecular Properties

Compound Nameacetic acid;4-(ethylamino)butanoic acid
PubChem CID172564729
Molecular FormulaC8H17NO4
Molecular Weight191.23 g/mol
Exact Mass191.12
IUPAC Nameacetic acid;4-(ethylamino)butanoic acid
SMILESCC(=O)O.CCNCCCC(=O)O
InChIInChI=1S/C6H13NO2.C2H4O2/c1-2-7-5-3-4-6(8)9;1-2(3)4/h7H,2-5H2,1H3,(H,8,9);1H3,(H,3,4)
InChIKeyFNALZCDHBHFOBX-UHFFFAOYSA-N
XLogP0.55
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Acetamidobutyric acid
CID 18189
Pivagabine
CID 68888
4-((2-Carboxyethyl)amino)butanoic acid
CID 2572
4-(Methylamino)butyric acid
CID 70703
4-(Methylamino)butyric acid hydrochloride
CID 12626654
Isoputreanine
CID 171763
4-(Ethylamino)butanoic acid hydrochloride
CID 71357190
4-(Isopropylamino)butanoic acid
CID 317001
4-[(Propan-2-yl)amino]butanoic acid hydrochloride
CID 17567359
4,4-Bis(N,N-dibutyric acid)
CID 4072500
Butanoic acid, 4-[(carboxymethyl)amino]-
CID 10631798
4-(Pentylamino)butanoic acid
CID 13292338

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-(ethylamino)butanoic acid?
The IUPAC name of acetic acid;4-(ethylamino)butanoic acid (CID 172564729) is acetic acid;4-(ethylamino)butanoic acid.
What is the SMILES notation for acetic acid;4-(ethylamino)butanoic acid?
The canonical SMILES for acetic acid;4-(ethylamino)butanoic acid is CC(=O)O.CCNCCCC(=O)O.
What is the InChIKey of acetic acid;4-(ethylamino)butanoic acid?
The InChIKey is FNALZCDHBHFOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2.C2H4O2/c1-2-7-5-3-4-6(8)9;1-2(3)4/h7H,2-5H2,1H3,(H,8,9);1H3,(H,3,4).
What are the key properties of acetic acid;4-(ethylamino)butanoic acid?
acetic acid;4-(ethylamino)butanoic acid has a molecular weight of 191.23 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-(ethylamino)butanoic acid is sourced from PubChem (CID 172564729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).