2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-methylpentanoic acid

C14H21NO4 — CID 65055932

IUPAC2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(C)c1cc(O)ccc1O)C(=O)O
InChIInChI=1S/C14H21NO4/c1-4-7-14(3,13(18)19)15-9(2)11-8-10(16)5-6-12(11)17/h5-6,8-9,15-17H,4,7H2,1-3H3,(H,18,19)
InChIKeyMSSLUDUXXQLRNX-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.39
Rot. Bonds6

About 2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-methylpentanoic acid

2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-methylpentanoic acid (PubChem CID 65055932) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-methylpentanoic acid
PubChem CID65055932
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(C)c1cc(O)ccc1O)C(=O)O
InChIInChI=1S/C14H21NO4/c1-4-7-14(3,13(18)19)15-9(2)11-8-10(16)5-6-12(11)17/h5-6,8-9,15-17H,4,7H2,1-3H3,(H,18,19)
InChIKeyMSSLUDUXXQLRNX-UHFFFAOYSA-N
XLogP2.39
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpentanoic acid
CID 65055942
2-[1-(2,4,4-trimethylpentan-2-ylamino)ethyl]benzene-1,4-diol
CID 43731188
2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-methylpropanamide
CID 61210705
2-methyl-2-[(2-methyl-1-phenylpropyl)amino]pentanoic acid
CID 65055783
N-tert-butyl-2-[1-(2,5-dihydroxyphenyl)ethylamino]acetamide
CID 115356029
2-[1-[4-(dimethylamino)phenyl]ethylamino]-2-methylpentanoic acid
CID 65055305
3-[(2-amino-2-carboxyethyl)disulfanyl]-2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-hydroxypropanoic acid
CID 140533933
2-[1-(1-benzothiophen-2-yl)ethylamino]-2-methylpentanoic acid
CID 114911111
2-[1-[(2-hydroxy-2-methylpropyl)amino]ethyl]benzene-1,4-diol
CID 65102724
3-(2,5-dihydroxyphenyl)-2-hydrazinyl-2-methylpentanoic acid
CID 166652499
2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]benzene-1,4-diol
CID 104827658
2-[(3,5-dihydroxybenzoyl)amino]-2-methylpentanoic acid
CID 107702413

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-methylpentanoic acid (CID 65055932) is 2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-methylpentanoic acid is CCCC(C)(NC(C)c1cc(O)ccc1O)C(=O)O.
What is the InChIKey of 2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-methylpentanoic acid?
The InChIKey is MSSLUDUXXQLRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-4-7-14(3,13(18)19)15-9(2)11-8-10(16)5-6-12(11)17/h5-6,8-9,15-17H,4,7H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-methylpentanoic acid?
2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-methylpentanoic acid has a molecular weight of 267.32 g/mol, XLogP of 2.39, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-methylpentanoic acid is sourced from PubChem (CID 65055932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).