tert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate

C20H26N2O2 — CID 57170607

IUPACtert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate
SMILESCC(C)(C)OC(=O)C(N)Cc1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C20H26N2O2/c1-20(2,3)24-19(23)18(21)13-15-9-11-17(12-10-15)22-14-16-7-5-4-6-8-16/h4-12,18,22H,13-14,21H2,1-3H3
InChIKeyNKEMDHVGPQQSRD-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.51
Rot. Bonds6

About tert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate

tert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate (PubChem CID 57170607) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is tert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate
PubChem CID57170607
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Nametert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate
SMILESCC(C)(C)OC(=O)C(N)Cc1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C20H26N2O2/c1-20(2,3)24-19(23)18(21)13-15-9-11-17(12-10-15)22-14-16-7-5-4-6-8-16/h4-12,18,22H,13-14,21H2,1-3H3
InChIKeyNKEMDHVGPQQSRD-UHFFFAOYSA-N
XLogP3.51
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-[4-(benzylamino)phenyl]propanoic acid
CID 59773787
tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452
tert-butyl 4-(benzylamino)benzoate
CID 67130530
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
methyl 2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 14284326
3-[4-(benzylamino)phenyl]-2-methylpropanoic acid
CID 54156603
tert-butyl N-amino-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 135391413
tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate
CID 154179314
acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
CID 162225778
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate?
The IUPAC name of tert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate (CID 57170607) is tert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate.
What is the SMILES notation for tert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate?
The canonical SMILES for tert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate is CC(C)(C)OC(=O)C(N)Cc1ccc(NCc2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate?
The InChIKey is NKEMDHVGPQQSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-20(2,3)24-19(23)18(21)13-15-9-11-17(12-10-15)22-14-16-7-5-4-6-8-16/h4-12,18,22H,13-14,21H2,1-3H3.
What are the key properties of tert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate?
tert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate has a molecular weight of 326.44 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate is sourced from PubChem (CID 57170607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).