4-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]butanoic acid

C15H23NO3 — CID 82312226

IUPAC4-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]butanoic acid
SMILESCC(C)C(NCCCC(=O)O)C(O)c1ccccc1
InChIInChI=1S/C15H23NO3/c1-11(2)14(16-10-6-9-13(17)18)15(19)12-7-4-3-5-8-12/h3-5,7-8,11,14-16,19H,6,9-10H2,1-2H3,(H,17,18)
InChIKeyPVEKAUVMOVVWKU-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.20
Rot. Bonds8

About 4-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]butanoic acid

4-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]butanoic acid (PubChem CID 82312226) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 4-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]butanoic acid
PubChem CID82312226
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name4-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]butanoic acid
SMILESCC(C)C(NCCCC(=O)O)C(O)c1ccccc1
InChIInChI=1S/C15H23NO3/c1-11(2)14(16-10-6-9-13(17)18)15(19)12-7-4-3-5-8-12/h3-5,7-8,11,14-16,19H,6,9-10H2,1-2H3,(H,17,18)
InChIKeyPVEKAUVMOVVWKU-UHFFFAOYSA-N
XLogP2.20
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.20
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-[[1-(4-fluorophenyl)-1-hydroxy-3-methylbutan-2-yl]amino]butanoic acid
CID 82313224
4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63866910
3-[(1-hydroxy-1-phenylpropan-2-yl)amino]propanoic acid
CID 4299373
3-(1-phenylethylamino)propanoic acid
CID 2826777
4-[1-(3-methylphenyl)ethylamino]butanoic acid
CID 60782836
4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid
CID 81372584
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butanoic acid
CID 81365721
4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid
CID 81382738
3-methyl-1-phenyl-2-(1-phenylethylamino)butan-1-ol
CID 82312219
4-[(2-methoxy-1-phenylethyl)amino]butanoic acid
CID 103913559
2-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-methylbutanoic acid
CID 82312223
3-[(2-methyl-1-phenylpropyl)amino]propanoic acid
CID 43234771

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]butanoic acid (CID 82312226) is 4-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]butanoic acid is CC(C)C(NCCCC(=O)O)C(O)c1ccccc1.
What is the InChIKey of 4-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]butanoic acid?
The InChIKey is PVEKAUVMOVVWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-11(2)14(16-10-6-9-13(17)18)15(19)12-7-4-3-5-8-12/h3-5,7-8,11,14-16,19H,6,9-10H2,1-2H3,(H,17,18).
What are the key properties of 4-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]butanoic acid?
4-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]butanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]butanoic acid is sourced from PubChem (CID 82312226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).