tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]-methylamino]benzoate

C20H24N2O3 — CID 156803551

IUPACtert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]-methylamino]benzoate
SMILESCN(C(=O)[C@@H](N)c1ccccc1)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H24N2O3/c1-20(2,3)25-19(24)15-10-12-16(13-11-15)22(4)18(23)17(21)14-8-6-5-7-9-14/h5-13,17H,21H2,1-4H3/t17-/m0/s1
InChIKeyCXPNBFOICGCSJL-KRWDZBQOSA-N
MW340.42 g/mol
LogP3.30
Rot. Bonds4

About tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]-methylamino]benzoate

tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]-methylamino]benzoate (PubChem CID 156803551) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]-methylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]-methylamino]benzoate
PubChem CID156803551
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Nametert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]-methylamino]benzoate
SMILESCN(C(=O)[C@@H](N)c1ccccc1)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H24N2O3/c1-20(2,3)25-19(24)15-10-12-16(13-11-15)22(4)18(23)17(21)14-8-6-5-7-9-14/h5-13,17H,21H2,1-4H3/t17-/m0/s1
InChIKeyCXPNBFOICGCSJL-KRWDZBQOSA-N
XLogP3.30
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]-methylamino]benzoate 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

tert-butyl 4-[amino(benzoyloxy)methyl]benzoate
CID 66966812
CID 162139404
CID 162139404
tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]amino]-3-fluorobenzoate
CID 156803526
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
2-amino-N-methyl-N-(3-methylphenyl)-2-phenylacetamide
CID 76931148
(2S)-2-amino-N,N-dimethyl-2-phenylacetamide
CID 11263835
tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride
CID 67395949
tert-butyl 4-[4-(dimethylamino)phenyl]selanylbenzoate
CID 100962863
tert-butyl 4-(dimethylcarbamoyl)benzoate
CID 138647687
(2S)-2-amino-N-(2-methoxyphenyl)-N-methyl-2-phenylacetamide
CID 104897769
tert-butyl N-(2-amino-2-phenylethyl)-N-methylcarbamate
CID 67066123
(2R)-2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetic acid
CID 86327385

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]-methylamino]benzoate?
The IUPAC name of tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]-methylamino]benzoate (CID 156803551) is tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]-methylamino]benzoate.
What is the SMILES notation for tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]-methylamino]benzoate?
The canonical SMILES for tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]-methylamino]benzoate is CN(C(=O)[C@@H](N)c1ccccc1)c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]-methylamino]benzoate?
The InChIKey is CXPNBFOICGCSJL-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-20(2,3)25-19(24)15-10-12-16(13-11-15)22(4)18(23)17(21)14-8-6-5-7-9-14/h5-13,17H,21H2,1-4H3/t17-/m0/s1.
What are the key properties of tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]-methylamino]benzoate?
tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]-methylamino]benzoate has a molecular weight of 340.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]-methylamino]benzoate is sourced from PubChem (CID 156803551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).