2-(aminomethyl)-4-hydroxy-2-(3-methylphenyl)pentanoic acid

C13H19NO3 — CID 106490768

IUPAC2-(aminomethyl)-4-hydroxy-2-(3-methylphenyl)pentanoic acid
SMILESCc1cccc(C(CN)(CC(C)O)C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-9-4-3-5-11(6-9)13(8-14,12(16)17)7-10(2)15/h3-6,10,15H,7-8,14H2,1-2H3,(H,16,17)
InChIKeyJFTCZPJQFAZUNL-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.05
Rot. Bonds5

About 2-(aminomethyl)-4-hydroxy-2-(3-methylphenyl)pentanoic acid

2-(aminomethyl)-4-hydroxy-2-(3-methylphenyl)pentanoic acid (PubChem CID 106490768) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(aminomethyl)-4-hydroxy-2-(3-methylphenyl)pentanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-hydroxy-2-(3-methylphenyl)pentanoic acid
PubChem CID106490768
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-(aminomethyl)-4-hydroxy-2-(3-methylphenyl)pentanoic acid
SMILESCc1cccc(C(CN)(CC(C)O)C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-9-4-3-5-11(6-9)13(8-14,12(16)17)7-10(2)15/h3-6,10,15H,7-8,14H2,1-2H3,(H,16,17)
InChIKeyJFTCZPJQFAZUNL-UHFFFAOYSA-N
XLogP1.05
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-6-methyl-2-(3-methylphenyl)heptanoic acid
CID 106490782
2-(aminomethyl)-3-methoxy-2-(3-methylphenyl)propanoic acid
CID 106490721
2-(aminomethyl)-2-(3-methylphenyl)-3-(5-methyl-3-pyridinyl)propanoic acid
CID 106490734
2-(aminomethyl)-5-hydroxy-4-methyl-2-phenylpentanoic acid
CID 106489383
2-(aminomethyl)-2-(3-methylphenyl)-3-(1-methyltriazol-4-yl)propanoic acid
CID 107067078
2-(aminomethyl)-4,4-difluoro-2-phenylbutanoic acid
CID 106489296
2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-phenylpropanoic acid
CID 106489364
2-(aminomethyl)-4,4-difluoro-2-(4-methylphenyl)butanoic acid
CID 106509226
3-amino-2-cyclopropyl-2-(3-methylphenyl)propanoic acid
CID 106490812
2-amino-2-(3-methylphenyl)butanoic acid
CID 83698226
methyl 2-(aminomethyl)-5-methoxy-2-(3-methylphenyl)pentanoate
CID 106509400
methyl 2-(aminomethyl)-2-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanoate
CID 106706861

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-hydroxy-2-(3-methylphenyl)pentanoic acid?
The IUPAC name of 2-(aminomethyl)-4-hydroxy-2-(3-methylphenyl)pentanoic acid (CID 106490768) is 2-(aminomethyl)-4-hydroxy-2-(3-methylphenyl)pentanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-hydroxy-2-(3-methylphenyl)pentanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-hydroxy-2-(3-methylphenyl)pentanoic acid is Cc1cccc(C(CN)(CC(C)O)C(=O)O)c1.
What is the InChIKey of 2-(aminomethyl)-4-hydroxy-2-(3-methylphenyl)pentanoic acid?
The InChIKey is JFTCZPJQFAZUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-4-3-5-11(6-9)13(8-14,12(16)17)7-10(2)15/h3-6,10,15H,7-8,14H2,1-2H3,(H,16,17).
What are the key properties of 2-(aminomethyl)-4-hydroxy-2-(3-methylphenyl)pentanoic acid?
2-(aminomethyl)-4-hydroxy-2-(3-methylphenyl)pentanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-hydroxy-2-(3-methylphenyl)pentanoic acid is sourced from PubChem (CID 106490768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).