tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate

C20H32N2O4 — CID 122600516

IUPACtert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O4/c1-19(2,3)25-17(23)14-21-13-16(12-15-10-8-7-9-11-15)22-18(24)26-20(4,5)6/h7-11,16,21H,12-14H2,1-6H3,(H,22,24)/t16-/m0/s1
InChIKeyFDJGPIPPSPJZKU-INIZCTEOSA-N
MW364.49 g/mol
LogP3.05
Rot. Bonds7

About tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate

tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate (PubChem CID 122600516) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate
PubChem CID122600516
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Nametert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O4/c1-19(2,3)25-17(23)14-21-13-16(12-15-10-8-7-9-11-15)22-18(24)26-20(4,5)6/h7-11,16,21H,12-14H2,1-6H3,(H,22,24)/t16-/m0/s1
InChIKeyFDJGPIPPSPJZKU-INIZCTEOSA-N
XLogP3.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate 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 N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
methyl 2-[[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 126652513
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 10015626
tert-butyl 2-[(2-amino-3-phenylpropyl)amino]acetate
CID 143401846
tert-butyl N-(4-oxo-1-phenylbutan-2-yl)carbamate
CID 14804348
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoic acid
CID 68713650
tert-butyl N-[4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate
CID 76601807
tert-butyl N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamate
CID 142063959
tert-butyl N-[(2S)-5-(benzylamino)-4-hydroxy-1-phenylpentan-2-yl]carbamate
CID 66832875

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate (CID 122600516) is tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate is CC(C)(C)OC(=O)CNC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate?
The InChIKey is FDJGPIPPSPJZKU-INIZCTEOSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-19(2,3)25-17(23)14-21-13-16(12-15-10-8-7-9-11-15)22-18(24)26-20(4,5)6/h7-11,16,21H,12-14H2,1-6H3,(H,22,24)/t16-/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate?
tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate has a molecular weight of 364.49 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate is sourced from PubChem (CID 122600516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).