3-[tert-butyl(1-phenylbutan-2-yl)amino]propanoic acid

C17H27NO2 — CID 79008332

IUPAC3-[tert-butyl(1-phenylbutan-2-yl)amino]propanoic acid
SMILESCCC(Cc1ccccc1)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C17H27NO2/c1-5-15(13-14-9-7-6-8-10-14)18(17(2,3)4)12-11-16(19)20/h6-10,15H,5,11-13H2,1-4H3,(H,19,20)
InChIKeyJLPMXQPHENRRPJ-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.58
Rot. Bonds7

About 3-[tert-butyl(1-phenylbutan-2-yl)amino]propanoic acid

3-[tert-butyl(1-phenylbutan-2-yl)amino]propanoic acid (PubChem CID 79008332) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-[tert-butyl(1-phenylbutan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(1-phenylbutan-2-yl)amino]propanoic acid
PubChem CID79008332
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name3-[tert-butyl(1-phenylbutan-2-yl)amino]propanoic acid
SMILESCCC(Cc1ccccc1)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C17H27NO2/c1-5-15(13-14-9-7-6-8-10-14)18(17(2,3)4)12-11-16(19)20/h6-10,15H,5,11-13H2,1-4H3,(H,19,20)
InChIKeyJLPMXQPHENRRPJ-UHFFFAOYSA-N
XLogP3.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[benzyl(1-hydroxybutan-2-yl)amino]propanoic acid
CID 82327539
3-[(2-amino-3-phenylpropanoyl)-tert-butylamino]propanoic acid
CID 61161087
3-[tert-butyl-[1-(4-ethylphenyl)propyl]amino]propanoic acid
CID 65058328
3-ethyl-1-methyl-1-(1-phenylbutan-2-yl)urea
CID 71994481
tert-butyl-[(2R)-1-phenylpropan-2-yl]carbamic acid
CID 66990689
N,N-dimethyl-1-phenylbutan-2-amine
CID 14527584
tert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
CID 68898508
2-amino-N-ethyl-N-(1-phenylbutan-2-yl)pentanamide
CID 119337188
3-[methyl-[1-(4-methylsulfanylphenyl)butan-2-yl]amino]propanoic acid
CID 84751593
(4S)-4-methyl-5-phenylpentanoic acid
CID 6995676
2-amino-N-[2-(diethylamino)-3-phenylpropyl]-2-methylpropanamide
CID 119849944
3-[methyl-[(2R)-2-methyl-3-phenylpropanoyl]amino]propanoic acid
CID 99849415

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(1-phenylbutan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(1-phenylbutan-2-yl)amino]propanoic acid (CID 79008332) is 3-[tert-butyl(1-phenylbutan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(1-phenylbutan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(1-phenylbutan-2-yl)amino]propanoic acid is CCC(Cc1ccccc1)N(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl(1-phenylbutan-2-yl)amino]propanoic acid?
The InChIKey is JLPMXQPHENRRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-5-15(13-14-9-7-6-8-10-14)18(17(2,3)4)12-11-16(19)20/h6-10,15H,5,11-13H2,1-4H3,(H,19,20).
What are the key properties of 3-[tert-butyl(1-phenylbutan-2-yl)amino]propanoic acid?
3-[tert-butyl(1-phenylbutan-2-yl)amino]propanoic acid has a molecular weight of 277.41 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(1-phenylbutan-2-yl)amino]propanoic acid is sourced from PubChem (CID 79008332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).