3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-phenylpropanoic acid

C16H25NO3 — CID 106349646

IUPAC3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-phenylpropanoic acid
SMILESCC(C)(C)C(CCO)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C16H25NO3/c1-16(2,3)14(9-10-18)17-11-13(15(19)20)12-7-5-4-6-8-12/h4-8,13-14,17-18H,9-11H2,1-3H3,(H,19,20)
InChIKeyVCKJAOBEJWADRX-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.24
Rot. Bonds7

About 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-phenylpropanoic acid

3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-phenylpropanoic acid (PubChem CID 106349646) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-phenylpropanoic acid
PubChem CID106349646
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-phenylpropanoic acid
SMILESCC(C)(C)C(CCO)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C16H25NO3/c1-16(2,3)14(9-10-18)17-11-13(15(19)20)12-7-5-4-6-8-12/h4-8,13-14,17-18H,9-11H2,1-3H3,(H,19,20)
InChIKeyVCKJAOBEJWADRX-UHFFFAOYSA-N
XLogP2.24
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-phenyl-3-[[(1R)-1-phenylethyl]amino]propanoic acid
CID 78996615
3-(benzylamino)-4,4-dimethylpentan-1-ol
CID 103949930
4-[[(1S)-1-carboxyethyl]amino]-2-phenylbutanoic acid
CID 67799293
2-phenyl-3-(2,3,3-trimethylbutanoylamino)propanoic acid
CID 120688095
3-[(2-hydroxy-2-methylpropyl)amino]-2-phenylpropanoic acid
CID 65107456
3-(methylamino)-2-phenylpropanoic acid;hydrochloride
CID 134828159
3-(3-ethylpentan-2-ylamino)-2-phenylpropanoic acid
CID 64559425
3-(octan-4-ylamino)-2-phenylpropanoic acid
CID 106019948
2-[(3-carboxy-3-phenylpropyl)amino]-4,4-dimethylpentanoic acid
CID 70072802
3-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-2-phenylpropanoic acid
CID 64559399
3-(2,2-dimethylpropylcarbamoylamino)-2-phenylpropanoic acid
CID 62878856
5-hydroxy-2-phenylpentanoic acid
CID 79006638

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-phenylpropanoic acid (CID 106349646) is 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-phenylpropanoic acid is CC(C)(C)C(CCO)NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-phenylpropanoic acid?
The InChIKey is VCKJAOBEJWADRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-16(2,3)14(9-10-18)17-11-13(15(19)20)12-7-5-4-6-8-12/h4-8,13-14,17-18H,9-11H2,1-3H3,(H,19,20).
What are the key properties of 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-phenylpropanoic acid?
3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-phenylpropanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-2-phenylpropanoic acid is sourced from PubChem (CID 106349646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).