(2R,3R)-4-[(4-tert-butylphenyl)methylamino]-2,3-dihydroxybutanoic acid

C15H23NO4 — CID 166393862

IUPAC(2R,3R)-4-[(4-tert-butylphenyl)methylamino]-2,3-dihydroxybutanoic acid
SMILESCC(C)(C)c1ccc(CNC[C@@H](O)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C15H23NO4/c1-15(2,3)11-6-4-10(5-7-11)8-16-9-12(17)13(18)14(19)20/h4-7,12-13,16-18H,8-9H2,1-3H3,(H,19,20)/t12-,13-/m1/s1
InChIKeyYNQVTFFYLLHBCA-CHWSQXEVSA-N
MW281.35 g/mol
LogP0.88
Rot. Bonds6

About (2R,3R)-4-[(4-tert-butylphenyl)methylamino]-2,3-dihydroxybutanoic acid

(2R,3R)-4-[(4-tert-butylphenyl)methylamino]-2,3-dihydroxybutanoic acid (PubChem CID 166393862) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (2R,3R)-4-[(4-tert-butylphenyl)methylamino]-2,3-dihydroxybutanoic acid.

Molecular Properties

Compound Name(2R,3R)-4-[(4-tert-butylphenyl)methylamino]-2,3-dihydroxybutanoic acid
PubChem CID166393862
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(2R,3R)-4-[(4-tert-butylphenyl)methylamino]-2,3-dihydroxybutanoic acid
SMILESCC(C)(C)c1ccc(CNC[C@@H](O)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C15H23NO4/c1-15(2,3)11-6-4-10(5-7-11)8-16-9-12(17)13(18)14(19)20/h4-7,12-13,16-18H,8-9H2,1-3H3,(H,19,20)/t12-,13-/m1/s1
InChIKeyYNQVTFFYLLHBCA-CHWSQXEVSA-N
XLogP0.88
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(4-tert-butylphenyl)methylamino]propan-2-ol
CID 39244971
N-[(4-tert-butylphenyl)methyl]-2,2-difluoroethanamine
CID 115405867
2-[(4-tert-butylphenyl)methylamino]propanoic acid
CID 43467143
2-[4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenyl]propanoic acid
CID 114093868
(2R,3S)-1-[(4-tert-butylphenyl)methylamino]-3-(9H-fluoren-9-ylamino)-4-phenylbutan-2-ol
CID 172679393
N-[(4-tert-butylphenyl)methyl]-2,2-dimethoxyethanamine
CID 44668483
4-[(4-tert-butylphenyl)methylamino]butanoic acid
CID 16770044
4-[(4-tert-butylphenyl)methylamino]-3-methylbutan-1-ol
CID 66090620
1-N-[(4-tert-butylphenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913292
N-benzyl-1-phenylmethanamine;2,3-dihydroxybutanedioic acid
CID 175540511
(2,2-dimethyl-1-phenylpropyl) N-[3-[(4-tert-butylphenyl)methylamino]-2-hydroxypropyl]carbamate
CID 21087262
3-[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]methyl]benzoic acid
CID 122031405

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[(4-tert-butylphenyl)methylamino]-2,3-dihydroxybutanoic acid?
The IUPAC name of (2R,3R)-4-[(4-tert-butylphenyl)methylamino]-2,3-dihydroxybutanoic acid (CID 166393862) is (2R,3R)-4-[(4-tert-butylphenyl)methylamino]-2,3-dihydroxybutanoic acid.
What is the SMILES notation for (2R,3R)-4-[(4-tert-butylphenyl)methylamino]-2,3-dihydroxybutanoic acid?
The canonical SMILES for (2R,3R)-4-[(4-tert-butylphenyl)methylamino]-2,3-dihydroxybutanoic acid is CC(C)(C)c1ccc(CNC[C@@H](O)[C@@H](O)C(=O)O)cc1.
What is the InChIKey of (2R,3R)-4-[(4-tert-butylphenyl)methylamino]-2,3-dihydroxybutanoic acid?
The InChIKey is YNQVTFFYLLHBCA-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H23NO4/c1-15(2,3)11-6-4-10(5-7-11)8-16-9-12(17)13(18)14(19)20/h4-7,12-13,16-18H,8-9H2,1-3H3,(H,19,20)/t12-,13-/m1/s1.
What are the key properties of (2R,3R)-4-[(4-tert-butylphenyl)methylamino]-2,3-dihydroxybutanoic acid?
(2R,3R)-4-[(4-tert-butylphenyl)methylamino]-2,3-dihydroxybutanoic acid has a molecular weight of 281.35 g/mol, XLogP of 0.88, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[(4-tert-butylphenyl)methylamino]-2,3-dihydroxybutanoic acid is sourced from PubChem (CID 166393862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).