3-(tert-butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoic acid

C16H25NO3 — CID 82349551

IUPAC3-(tert-butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoic acid
SMILESCc1ccc(C)c(C(O)C(CC(=O)O)NC(C)(C)C)c1
InChIInChI=1S/C16H25NO3/c1-10-6-7-11(2)12(8-10)15(20)13(9-14(18)19)17-16(3,4)5/h6-8,13,15,17,20H,9H2,1-5H3,(H,18,19)
InChIKeyMXBVWFDZZAYDMU-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.57
Rot. Bonds5

About 3-(tert-butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoic acid

3-(tert-butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoic acid (PubChem CID 82349551) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-(tert-butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name3-(tert-butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoic acid
PubChem CID82349551
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-(tert-butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoic acid
SMILESCc1ccc(C)c(C(O)C(CC(=O)O)NC(C)(C)C)c1
InChIInChI=1S/C16H25NO3/c1-10-6-7-11(2)12(8-10)15(20)13(9-14(18)19)17-16(3,4)5/h6-8,13,15,17,20H,9H2,1-5H3,(H,18,19)
InChIKeyMXBVWFDZZAYDMU-UHFFFAOYSA-N
XLogP2.57
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,5-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid
CID 82349563
4-(2,4-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid
CID 82349733
5-(2,5-dimethylphenyl)-5-hydroxy-4-(2-methylpropylamino)pentanoic acid
CID 82349627
4-(cyclopropylamino)-5-(2,5-dimethylphenyl)-5-hydroxypentanoic acid
CID 82349635
methyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate
CID 62395439
tert-butyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831671
4-(2-ethoxy-5-methylphenyl)-4-hydroxy-3-(propan-2-ylamino)butanoic acid
CID 82349047
methyl 3-(butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoate
CID 82349613
4-(2,5-dimethylphenyl)-3,3-dimethyl-4-(methylamino)butanoic acid
CID 116953536
2-(tert-butylamino)-1-(2,5-dimethylphenyl)ethanol
CID 62774526
(E,3S)-3-(2,5-dimethylphenyl)hex-4-enoic acid
CID 157245480
4-amino-5-[1-(2,5-dimethylphenyl)ethylamino]-5-oxopentanoic acid
CID 64887951

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoic acid?
The IUPAC name of 3-(tert-butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoic acid (CID 82349551) is 3-(tert-butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoic acid.
What is the SMILES notation for 3-(tert-butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoic acid?
The canonical SMILES for 3-(tert-butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoic acid is Cc1ccc(C)c(C(O)C(CC(=O)O)NC(C)(C)C)c1.
What is the InChIKey of 3-(tert-butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoic acid?
The InChIKey is MXBVWFDZZAYDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-10-6-7-11(2)12(8-10)15(20)13(9-14(18)19)17-16(3,4)5/h6-8,13,15,17,20H,9H2,1-5H3,(H,18,19).
What are the key properties of 3-(tert-butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoic acid?
3-(tert-butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoic acid is sourced from PubChem (CID 82349551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).