3-[4-[(tert-butylamino)methyl]phenyl]-2,3-dihydroxypropanoic acid

C14H21NO4 — CID 170824867

IUPAC3-[4-[(tert-butylamino)methyl]phenyl]-2,3-dihydroxypropanoic acid
SMILESCC(C)(C)NCc1ccc(C(O)C(O)C(=O)O)cc1
InChIInChI=1S/C14H21NO4/c1-14(2,3)15-8-9-4-6-10(7-5-9)11(16)12(17)13(18)19/h4-7,11-12,15-17H,8H2,1-3H3,(H,18,19)
InChIKeyTVHOPMVCTDMLMK-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.05
Rot. Bonds5

About 3-[4-[(tert-butylamino)methyl]phenyl]-2,3-dihydroxypropanoic acid

3-[4-[(tert-butylamino)methyl]phenyl]-2,3-dihydroxypropanoic acid (PubChem CID 170824867) has the molecular formula C14H21NO4 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[4-[(tert-butylamino)methyl]phenyl]-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name3-[4-[(tert-butylamino)methyl]phenyl]-2,3-dihydroxypropanoic acid
PubChem CID170824867
Molecular FormulaC14H21NO4
Molecular Weight267.33 g/mol
Exact Mass267.15
IUPAC Name3-[4-[(tert-butylamino)methyl]phenyl]-2,3-dihydroxypropanoic acid
SMILESCC(C)(C)NCc1ccc(C(O)C(O)C(=O)O)cc1
InChIInChI=1S/C14H21NO4/c1-14(2,3)15-8-9-4-6-10(7-5-9)11(16)12(17)13(18)19/h4-7,11-12,15-17H,8H2,1-3H3,(H,18,19)
InChIKeyTVHOPMVCTDMLMK-UHFFFAOYSA-N
XLogP1.05
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 22251747
2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanoic acid
CID 170823892
2,3-dihydroxy-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 170823909
N-[[4-[(tert-butylamino)methyl]phenyl]methyl]thiohydroxylamine
CID 155479405
2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propanoic acid
CID 170825217
2-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine
CID 59597807
[4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-[(tert-butylamino)methyl]benzoate
CID 54574444
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2,3-dihydroxybutanedioic acid
CID 175330304
(2R,3R)-4-[(4-tert-butylphenyl)methylamino]-2,3-dihydroxybutanoic acid
CID 166393862
4-[(tert-butylamino)methyl]-N-hydroxy-N-methylbenzamide
CID 146634151
N-benzyl-2-methylpropan-2-amine;guanidine
CID 161475592
bis(N-methyl-1-phenylmethanamine);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 173404118

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(tert-butylamino)methyl]phenyl]-2,3-dihydroxypropanoic acid?
The IUPAC name of 3-[4-[(tert-butylamino)methyl]phenyl]-2,3-dihydroxypropanoic acid (CID 170824867) is 3-[4-[(tert-butylamino)methyl]phenyl]-2,3-dihydroxypropanoic acid.
What is the SMILES notation for 3-[4-[(tert-butylamino)methyl]phenyl]-2,3-dihydroxypropanoic acid?
The canonical SMILES for 3-[4-[(tert-butylamino)methyl]phenyl]-2,3-dihydroxypropanoic acid is CC(C)(C)NCc1ccc(C(O)C(O)C(=O)O)cc1.
What is the InChIKey of 3-[4-[(tert-butylamino)methyl]phenyl]-2,3-dihydroxypropanoic acid?
The InChIKey is TVHOPMVCTDMLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(2,3)15-8-9-4-6-10(7-5-9)11(16)12(17)13(18)19/h4-7,11-12,15-17H,8H2,1-3H3,(H,18,19).
What are the key properties of 3-[4-[(tert-butylamino)methyl]phenyl]-2,3-dihydroxypropanoic acid?
3-[4-[(tert-butylamino)methyl]phenyl]-2,3-dihydroxypropanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.05, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(tert-butylamino)methyl]phenyl]-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 170824867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).