4-aminobutanoic acid;hydrate

C4H11NO3 — CID 137366983

IUPAC4-aminobutanoic acid;hydrate
SMILESNCCCC(=O)O.O
InChIInChI=1S/C4H9NO2.H2O/c5-3-1-2-4(6)7;/h1-3,5H2,(H,6,7);1H2
InChIKeyYPMZLGMTTFLPQB-UHFFFAOYSA-N
MW121.14 g/mol
LogP-1.01
Rot. Bonds3

About 4-aminobutanoic acid;hydrate

4-aminobutanoic acid;hydrate (PubChem CID 137366983) has the molecular formula C4H11NO3 and a molecular weight of 121.14 g/mol. Its IUPAC name is 4-aminobutanoic acid;hydrate.

Molecular Properties

Compound Name4-aminobutanoic acid;hydrate
PubChem CID137366983
Molecular FormulaC4H11NO3
Molecular Weight121.14 g/mol
Exact Mass121.07
IUPAC Name4-aminobutanoic acid;hydrate
SMILESNCCCC(=O)O.O
InChIInChI=1S/C4H9NO2.H2O/c5-3-1-2-4(6)7;/h1-3,5H2,(H,6,7);1H2
InChIKeyYPMZLGMTTFLPQB-UHFFFAOYSA-N
XLogP-1.01
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Gamma-Aminobutyric Acid
CID 119
2,4-Diaminobutyric acid
CID 470
L-2,4-Diaminobutyric acid
CID 134490
4-Ammoniobutanoate
CID 6992099
4-Aminobutyric Acid
CID 223130
gamma-Aminobutyrate
CID 5460232
4-(Methylamino)butyric acid
CID 70703
4-Aminovaleric acid, (R)-
CID 444458
(4S)-4-Aminopentanoic acid
CID 5312968
gamma-Aminobutyric acid hydrochloride
CID 210329
4-(Methylamino)butyric acid hydrochloride
CID 12626654
2,4-Diaminobutyric acid, D-
CID 638153

Frequently Asked Questions

What is the IUPAC name of 4-aminobutanoic acid;hydrate?
The IUPAC name of 4-aminobutanoic acid;hydrate (CID 137366983) is 4-aminobutanoic acid;hydrate.
What is the SMILES notation for 4-aminobutanoic acid;hydrate?
The canonical SMILES for 4-aminobutanoic acid;hydrate is NCCCC(=O)O.O.
What is the InChIKey of 4-aminobutanoic acid;hydrate?
The InChIKey is YPMZLGMTTFLPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2.H2O/c5-3-1-2-4(6)7;/h1-3,5H2,(H,6,7);1H2.
What are the key properties of 4-aminobutanoic acid;hydrate?
4-aminobutanoic acid;hydrate has a molecular weight of 121.14 g/mol, XLogP of -1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutanoic acid;hydrate is sourced from PubChem (CID 137366983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).