2-[(1-hydroxy-2-methylpropyl)amino]butanoic acid

C8H17NO3 — CID 88507731

IUPAC2-[(1-hydroxy-2-methylpropyl)amino]butanoic acid
SMILESCCC(NC(O)C(C)C)C(=O)O
InChIInChI=1S/C8H17NO3/c1-4-6(8(11)12)9-7(10)5(2)3/h5-7,9-10H,4H2,1-3H3,(H,11,12)
InChIKeyCYGGUUPSCASWJA-UHFFFAOYSA-N
MW175.23 g/mol
LogP0.41
Rot. Bonds5

About 2-[(1-hydroxy-2-methylpropyl)amino]butanoic acid

2-[(1-hydroxy-2-methylpropyl)amino]butanoic acid (PubChem CID 88507731) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-[(1-hydroxy-2-methylpropyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(1-hydroxy-2-methylpropyl)amino]butanoic acid
PubChem CID88507731
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name2-[(1-hydroxy-2-methylpropyl)amino]butanoic acid
SMILESCCC(NC(O)C(C)C)C(=O)O
InChIInChI=1S/C8H17NO3/c1-4-6(8(11)12)9-7(10)5(2)3/h5-7,9-10H,4H2,1-3H3,(H,11,12)
InChIKeyCYGGUUPSCASWJA-UHFFFAOYSA-N
XLogP0.41
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-hydroxyethylamino)butanoic acid
CID 141327020
2-[(1-hydroxy-2-methylpropyl)amino]pentanedioic acid
CID 134300874
2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]butanoic acid
CID 115352711
(2R)-2-(chloroamino)butanoic acid
CID 101181560
1-(1-hydroxypropylamino)-2-methylpropan-1-ol
CID 141048666
2-[(2-methyl-1-phenylpropyl)amino]butanoic acid
CID 113292394
2-(methylphosphanylamino)butanoic acid
CID 21130494
2-[(3-ethyl-4-methylpentanoyl)amino]butanoic acid
CID 115731040
2-(1-cyclopentylethylamino)butanoic acid
CID 64667783
2-(iodoamino)butanoic acid
CID 23443212
ethane;2-(methylamino)butanoic acid
CID 91558033
(2S)-2-(2-methylpropylamino)butanoic acid
CID 149001158

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-2-methylpropyl)amino]butanoic acid?
The IUPAC name of 2-[(1-hydroxy-2-methylpropyl)amino]butanoic acid (CID 88507731) is 2-[(1-hydroxy-2-methylpropyl)amino]butanoic acid.
What is the SMILES notation for 2-[(1-hydroxy-2-methylpropyl)amino]butanoic acid?
The canonical SMILES for 2-[(1-hydroxy-2-methylpropyl)amino]butanoic acid is CCC(NC(O)C(C)C)C(=O)O.
What is the InChIKey of 2-[(1-hydroxy-2-methylpropyl)amino]butanoic acid?
The InChIKey is CYGGUUPSCASWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3/c1-4-6(8(11)12)9-7(10)5(2)3/h5-7,9-10H,4H2,1-3H3,(H,11,12).
What are the key properties of 2-[(1-hydroxy-2-methylpropyl)amino]butanoic acid?
2-[(1-hydroxy-2-methylpropyl)amino]butanoic acid has a molecular weight of 175.23 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-2-methylpropyl)amino]butanoic acid is sourced from PubChem (CID 88507731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).