4-[bis(hydroxymethyl)amino]butanoic acid

C6H13NO4 — CID 172798973

IUPAC4-[bis(hydroxymethyl)amino]butanoic acid
SMILESO=C(O)CCCN(CO)CO
InChIInChI=1S/C6H13NO4/c8-4-7(5-9)3-1-2-6(10)11/h8-9H,1-5H2,(H,10,11)
InChIKeyQPBATWYTSFLARO-UHFFFAOYSA-N
MW163.17 g/mol
LogP-0.95
Rot. Bonds6

About 4-[bis(hydroxymethyl)amino]butanoic acid

4-[bis(hydroxymethyl)amino]butanoic acid (PubChem CID 172798973) has the molecular formula C6H13NO4 and a molecular weight of 163.17 g/mol. Its IUPAC name is 4-[bis(hydroxymethyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[bis(hydroxymethyl)amino]butanoic acid
PubChem CID172798973
Molecular FormulaC6H13NO4
Molecular Weight163.17 g/mol
Exact Mass163.08
IUPAC Name4-[bis(hydroxymethyl)amino]butanoic acid
SMILESO=C(O)CCCN(CO)CO
InChIInChI=1S/C6H13NO4/c8-4-7(5-9)3-1-2-6(10)11/h8-9H,1-5H2,(H,10,11)
InChIKeyQPBATWYTSFLARO-UHFFFAOYSA-N
XLogP-0.95
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-Trimethylammoniobutanoate
CID 134
(3-Carboxypropyl)trimethylammonium chloride
CID 22620
4-(Dimethylamino)butyric acid hydrochloride
CID 12691640
4-(Dimethylamino)butyric acid
CID 239820
4-[(Methoxycarbonyl)(methyl)amino]butanoic acid
CID 18442970
4-[3-Carboxypropyl(methyl)amino]butanoic acid
CID 20818054
4-[Bis(2-hydroxyethyl)amino]butanoic acid
CID 22902543
4-(Dimethylamino)-2-fluorobutanoic acid
CID 84020804
(2R)-4-(dimethylamino)-2-fluorobutanoic acid
CID 124151568
(2S)-4-(dimethylamino)-2-fluorobutanoic acid
CID 124151594
4-(Dimethylamino)butanoic acid;hydron;chloride
CID 74764542
3-Carboxy-N,N,N-trimethylpropan-1-aminium perchlorate
CID 71383085

Frequently Asked Questions

What is the IUPAC name of 4-[bis(hydroxymethyl)amino]butanoic acid?
The IUPAC name of 4-[bis(hydroxymethyl)amino]butanoic acid (CID 172798973) is 4-[bis(hydroxymethyl)amino]butanoic acid.
What is the SMILES notation for 4-[bis(hydroxymethyl)amino]butanoic acid?
The canonical SMILES for 4-[bis(hydroxymethyl)amino]butanoic acid is O=C(O)CCCN(CO)CO.
What is the InChIKey of 4-[bis(hydroxymethyl)amino]butanoic acid?
The InChIKey is QPBATWYTSFLARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4/c8-4-7(5-9)3-1-2-6(10)11/h8-9H,1-5H2,(H,10,11).
What are the key properties of 4-[bis(hydroxymethyl)amino]butanoic acid?
4-[bis(hydroxymethyl)amino]butanoic acid has a molecular weight of 163.17 g/mol, XLogP of -0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(hydroxymethyl)amino]butanoic acid is sourced from PubChem (CID 172798973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).