(3S)-4-azaniumyl-3-hydroxybutanoate

C4H9NO3 — CID 6971280

IUPAC(3S)-4-azaniumyl-3-hydroxybutanoate
SMILES[NH3+]C[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
InChIKeyYQGDEPYYFWUPGO-VKHMYHEASA-N
MW119.12 g/mol
LogP-3.27
Rot. Bonds3

About (3S)-4-azaniumyl-3-hydroxybutanoate

(3S)-4-azaniumyl-3-hydroxybutanoate (PubChem CID 6971280) has the molecular formula C4H9NO3 and a molecular weight of 119.12 g/mol. Its IUPAC name is (3S)-4-azaniumyl-3-hydroxybutanoate.

Molecular Properties

Compound Name(3S)-4-azaniumyl-3-hydroxybutanoate
PubChem CID6971280
Molecular FormulaC4H9NO3
Molecular Weight119.12 g/mol
Exact Mass119.06
IUPAC Name(3S)-4-azaniumyl-3-hydroxybutanoate
SMILES[NH3+]C[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
InChIKeyYQGDEPYYFWUPGO-VKHMYHEASA-N
XLogP-3.27
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 5-3.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

L-Threonine
CID 6288
Allothreonine, L-
CID 99289
2-Amino-3-hydroxybutanoic acid
CID 205
(2S,3R)-2-ammonio-3-hydroxybutanoate
CID 6971019
D-Threonine
CID 69435
4-Amino-3-hydroxybutanoic acid
CID 2149
D-Allothreonine
CID 90624
DL-Threonine
CID 17757244
gamma-Amino-beta-hydroxybutyric acid, (-)-
CID 2733883
(2S,3S)-2-ammonio-3-hydroxybutanoate
CID 6995276
(S)-4-Amino-3-hydroxybutanoic acid
CID 6971281
L-threoninium
CID 5460795

Frequently Asked Questions

What is the IUPAC name of (3S)-4-azaniumyl-3-hydroxybutanoate?
The IUPAC name of (3S)-4-azaniumyl-3-hydroxybutanoate (CID 6971280) is (3S)-4-azaniumyl-3-hydroxybutanoate.
What is the SMILES notation for (3S)-4-azaniumyl-3-hydroxybutanoate?
The canonical SMILES for (3S)-4-azaniumyl-3-hydroxybutanoate is [NH3+]C[C@@H](O)CC(=O)[O-].
What is the InChIKey of (3S)-4-azaniumyl-3-hydroxybutanoate?
The InChIKey is YQGDEPYYFWUPGO-VKHMYHEASA-N. The full InChI is InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1.
What are the key properties of (3S)-4-azaniumyl-3-hydroxybutanoate?
(3S)-4-azaniumyl-3-hydroxybutanoate has a molecular weight of 119.12 g/mol, XLogP of -3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-azaniumyl-3-hydroxybutanoate is sourced from PubChem (CID 6971280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).