3-amino-3-(4-tert-butylphenyl)-2-(methylamino)propanoic acid

C14H22N2O2 — CID 116946848

IUPAC3-amino-3-(4-tert-butylphenyl)-2-(methylamino)propanoic acid
SMILESCNC(C(=O)O)C(N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H22N2O2/c1-14(2,3)10-7-5-9(6-8-10)11(15)12(16-4)13(17)18/h5-8,11-12,16H,15H2,1-4H3,(H,17,18)
InChIKeyRWANFNOPKNVDBI-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.66
Rot. Bonds4

About 3-amino-3-(4-tert-butylphenyl)-2-(methylamino)propanoic acid

3-amino-3-(4-tert-butylphenyl)-2-(methylamino)propanoic acid (PubChem CID 116946848) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-amino-3-(4-tert-butylphenyl)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(4-tert-butylphenyl)-2-(methylamino)propanoic acid
PubChem CID116946848
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-amino-3-(4-tert-butylphenyl)-2-(methylamino)propanoic acid
SMILESCNC(C(=O)O)C(N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H22N2O2/c1-14(2,3)10-7-5-9(6-8-10)11(15)12(16-4)13(17)18/h5-8,11-12,16H,15H2,1-4H3,(H,17,18)
InChIKeyRWANFNOPKNVDBI-UHFFFAOYSA-N
XLogP1.66
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(4-ethylphenyl)-2-(methylamino)propanoic acid
CID 116946846
(2S)-2-amino-3-[(4-tert-butylphenyl)sulfonylamino]butanedioic acid
CID 134135313
2-amino-2-(4-tert-butylphenyl)-N-methylacetamide
CID 83535922
2-(4-tert-butylphenyl)-2-hydroxyacetic acid
CID 20532744
1-(4-tert-butylphenyl)propane-1,2-diamine
CID 20546388
(1R,2S)-1-amino-1-(4-tert-butylphenyl)-3,3-dimethylbutan-2-ol
CID 171161092
magnesium;2-(4-tert-butylphenyl)propanedioic acid;hydride
CID 174967969
(1S)-1-(4-tert-butylphenyl)-2,2-difluoroethanamine;hydrochloride
CID 171246982
1-(4-tert-butylphenyl)-1-N-methylpropane-1,2-diamine
CID 116948029
(2R)-2-(4-tert-butylphenyl)-3-hydroxypropanoic acid
CID 129412348
(4R)-4-amino-4-(4-tert-butylphenyl)butanoic acid
CID 28744369
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid
CID 42255460

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-tert-butylphenyl)-2-(methylamino)propanoic acid?
The IUPAC name of 3-amino-3-(4-tert-butylphenyl)-2-(methylamino)propanoic acid (CID 116946848) is 3-amino-3-(4-tert-butylphenyl)-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-amino-3-(4-tert-butylphenyl)-2-(methylamino)propanoic acid?
The canonical SMILES for 3-amino-3-(4-tert-butylphenyl)-2-(methylamino)propanoic acid is CNC(C(=O)O)C(N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-amino-3-(4-tert-butylphenyl)-2-(methylamino)propanoic acid?
The InChIKey is RWANFNOPKNVDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-14(2,3)10-7-5-9(6-8-10)11(15)12(16-4)13(17)18/h5-8,11-12,16H,15H2,1-4H3,(H,17,18).
What are the key properties of 3-amino-3-(4-tert-butylphenyl)-2-(methylamino)propanoic acid?
3-amino-3-(4-tert-butylphenyl)-2-(methylamino)propanoic acid has a molecular weight of 250.34 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-tert-butylphenyl)-2-(methylamino)propanoic acid is sourced from PubChem (CID 116946848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).