tert-butyl 2-amino-4-(4-aminophenyl)butanoate

C14H22N2O2 — CID 129319921

IUPACtert-butyl 2-amino-4-(4-aminophenyl)butanoate
SMILESCC(C)(C)OC(=O)C(N)CCc1ccc(N)cc1
InChIInChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)12(16)9-6-10-4-7-11(15)8-5-10/h4-5,7-8,12H,6,9,15-16H2,1-3H3
InChIKeyLQNSQQUAGWHSSR-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.87
Rot. Bonds4

About tert-butyl 2-amino-4-(4-aminophenyl)butanoate

tert-butyl 2-amino-4-(4-aminophenyl)butanoate (PubChem CID 129319921) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is tert-butyl 2-amino-4-(4-aminophenyl)butanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-(4-aminophenyl)butanoate
PubChem CID129319921
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Nametert-butyl 2-amino-4-(4-aminophenyl)butanoate
SMILESCC(C)(C)OC(=O)C(N)CCc1ccc(N)cc1
InChIInChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)12(16)9-6-10-4-7-11(15)8-5-10/h4-5,7-8,12H,6,9,15-16H2,1-3H3
InChIKeyLQNSQQUAGWHSSR-UHFFFAOYSA-N
XLogP1.87
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2,6-diamino-10-(4-iodophenyl)-7-oxodecanoate
CID 175997228
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-methylcarbamate
CID 10083475
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
tert-butyl carbamate;4-propylaniline
CID 174513475
3-methylpentan-3-yl (2S)-2-amino-4-phenylbutanoate
CID 67623648
3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]propanoic acid
CID 70088992
tert-butyl N-[(2S)-2-amino-3-(4-aminophenyl)propanoyl]-N-hydroxycarbamate
CID 87751032
2-methylbutan-2-yl (2S)-2-amino-4-phenylbutanoate;hydrochloride
CID 162311017
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 56923716
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
methyl (4S)-5-[2-(4-aminophenyl)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 170781639
3-(4-aminophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175152142

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-(4-aminophenyl)butanoate?
The IUPAC name of tert-butyl 2-amino-4-(4-aminophenyl)butanoate (CID 129319921) is tert-butyl 2-amino-4-(4-aminophenyl)butanoate.
What is the SMILES notation for tert-butyl 2-amino-4-(4-aminophenyl)butanoate?
The canonical SMILES for tert-butyl 2-amino-4-(4-aminophenyl)butanoate is CC(C)(C)OC(=O)C(N)CCc1ccc(N)cc1.
What is the InChIKey of tert-butyl 2-amino-4-(4-aminophenyl)butanoate?
The InChIKey is LQNSQQUAGWHSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)12(16)9-6-10-4-7-11(15)8-5-10/h4-5,7-8,12H,6,9,15-16H2,1-3H3.
What are the key properties of tert-butyl 2-amino-4-(4-aminophenyl)butanoate?
tert-butyl 2-amino-4-(4-aminophenyl)butanoate has a molecular weight of 250.34 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-(4-aminophenyl)butanoate is sourced from PubChem (CID 129319921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).