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

C14H21NO3 — CID 114264140

IUPAC3-hydroxy-4-[(2-methyl-1-phenylpropan-2-yl)amino]butanoic acid
SMILESCC(C)(Cc1ccccc1)NCC(O)CC(=O)O
InChIInChI=1S/C14H21NO3/c1-14(2,9-11-6-4-3-5-7-11)15-10-12(16)8-13(17)18/h3-7,12,15-16H,8-10H2,1-2H3,(H,17,18)
InChIKeyIFTASSPRHROLGB-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.43
Rot. Bonds7

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

3-hydroxy-4-[(2-methyl-1-phenylpropan-2-yl)amino]butanoic acid (PubChem CID 114264140) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-hydroxy-4-[(2-methyl-1-phenylpropan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(2-methyl-1-phenylpropan-2-yl)amino]butanoic acid
PubChem CID114264140
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-hydroxy-4-[(2-methyl-1-phenylpropan-2-yl)amino]butanoic acid
SMILESCC(C)(Cc1ccccc1)NCC(O)CC(=O)O
InChIInChI=1S/C14H21NO3/c1-14(2,9-11-6-4-3-5-7-11)15-10-12(16)8-13(17)18/h3-7,12,15-16H,8-10H2,1-2H3,(H,17,18)
InChIKeyIFTASSPRHROLGB-UHFFFAOYSA-N
XLogP1.43
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-4-phenylbutan-2-ol
CID 22640950
1-[(2-methyl-1-phenylpropan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 22640874
[(2S,3S)-3-hydroxy-4-[(2-methyl-1-phenylpropan-2-yl)amino]-1-phenylbutan-2-yl] N-tert-butylcarbamate
CID 69425993
3-[(2-methyl-1-phenylpropan-2-yl)amino]propan-1-ol
CID 110174091
N-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine
CID 19865267
2-chloro-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 2784737
N-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine;hydrochloride
CID 174782012
1-[2-(2-methoxyethoxymethyl)phenoxy]-3-[(2-methyl-1-phenylpropan-2-yl)amino]propan-2-ol
CID 23471045
3-[(2-methyl-4-phenylbutan-2-yl)amino]propane-1,2-diol
CID 12855751
2,2-dimethyl-N-(2-methyl-1-phenylpropan-2-yl)propanamide
CID 56921353
CID 59347355
CID 59347355
N-[2-(2-hydroxypropylamino)-2-methylpropyl]-2-phenylacetamide
CID 173411710

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(2-methyl-1-phenylpropan-2-yl)amino]butanoic acid?
The IUPAC name of 3-hydroxy-4-[(2-methyl-1-phenylpropan-2-yl)amino]butanoic acid (CID 114264140) is 3-hydroxy-4-[(2-methyl-1-phenylpropan-2-yl)amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[(2-methyl-1-phenylpropan-2-yl)amino]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[(2-methyl-1-phenylpropan-2-yl)amino]butanoic acid is CC(C)(Cc1ccccc1)NCC(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-[(2-methyl-1-phenylpropan-2-yl)amino]butanoic acid?
The InChIKey is IFTASSPRHROLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,9-11-6-4-3-5-7-11)15-10-12(16)8-13(17)18/h3-7,12,15-16H,8-10H2,1-2H3,(H,17,18).
What are the key properties of 3-hydroxy-4-[(2-methyl-1-phenylpropan-2-yl)amino]butanoic acid?
3-hydroxy-4-[(2-methyl-1-phenylpropan-2-yl)amino]butanoic acid has a molecular weight of 251.33 g/mol, XLogP of 1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(2-methyl-1-phenylpropan-2-yl)amino]butanoic acid is sourced from PubChem (CID 114264140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).