3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylpropanoic acid

C16H25NO3 — CID 107152190

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

About 3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylpropanoic acid

3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylpropanoic acid (PubChem CID 107152190) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylpropanoic acid
PubChem CID107152190
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylpropanoic acid
SMILESCC(C)(C)CC(O)CNCC(C(=O)O)c1ccccc1
InChIInChI=1S/C16H25NO3/c1-16(2,3)9-13(18)10-17-11-14(15(19)20)12-7-5-4-6-8-12/h4-8,13-14,17-18H,9-11H2,1-3H3,(H,19,20)
InChIKeyDSLHHHQGRWFTBL-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

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Related Compounds

3-[(2-hydroxy-2-methylpropyl)amino]-2-phenylpropanoic acid
CID 65107456
3-(methylamino)-2-phenylpropanoic acid;hydrochloride
CID 134828159
3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-phenylpropanoic acid
CID 106174790
3-[(2-hydroxy-2-methylbutyl)amino]-2-phenylpropanoic acid
CID 65106380
4,4-dimethyl-1-(1-phenylethylamino)pentan-2-ol
CID 103717042
3-(2,2-dimethylpropylcarbamoylamino)-2-phenylpropanoic acid
CID 62878856
1-[(2-hydroxy-2-phenylpropyl)amino]-4,4-dimethylpentan-2-ol
CID 107151998
4,4-dimethyl-1-[(2-methyl-1-phenylpropyl)amino]pentan-2-ol
CID 103910841
2-[(3-carboxy-3-phenylpropyl)amino]-4,4-dimethylpentanoic acid
CID 70072802
ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylacetate
CID 103952051
2-phenyl-3-(2-phenylethylamino)propanoic acid
CID 64564787
3-(cyclopropylmethylamino)-2-phenylpropanoic acid
CID 64565407

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylpropanoic acid (CID 107152190) is 3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylpropanoic acid is CC(C)(C)CC(O)CNCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylpropanoic acid?
The InChIKey is DSLHHHQGRWFTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-16(2,3)9-13(18)10-17-11-14(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-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylpropanoic acid?
3-[(2-hydroxy-4,4-dimethylpentyl)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-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylpropanoic acid is sourced from PubChem (CID 107152190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).