tert-butyl 2-amino-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoate

C20H31N3O3 — CID 175412229

IUPACtert-butyl 2-amino-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoate
SMILESCC(C)N1CCN(c2ccc(CC(N)C(=O)OC(C)(C)C)cc2)C(=O)C1
InChIInChI=1S/C20H31N3O3/c1-14(2)22-10-11-23(18(24)13-22)16-8-6-15(7-9-16)12-17(21)19(25)26-20(3,4)5/h6-9,14,17H,10-13,21H2,1-5H3
InChIKeySYNZNUJQYAKELO-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.96
Rot. Bonds5

About tert-butyl 2-amino-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoate

tert-butyl 2-amino-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoate (PubChem CID 175412229) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is tert-butyl 2-amino-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoate
PubChem CID175412229
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Nametert-butyl 2-amino-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoate
SMILESCC(C)N1CCN(c2ccc(CC(N)C(=O)OC(C)(C)C)cc2)C(=O)C1
InChIInChI=1S/C20H31N3O3/c1-14(2)22-10-11-23(18(24)13-22)16-8-6-15(7-9-16)12-17(21)19(25)26-20(3,4)5/h6-9,14,17H,10-13,21H2,1-5H3
InChIKeySYNZNUJQYAKELO-UHFFFAOYSA-N
XLogP1.96
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-amino-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)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

tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-acetylpiperazine-1-carboxylate
CID 142677574
tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452
4-[[(2S)-2-amino-3-[4-(4-methyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid
CID 163394557
tert-butyl 2-amino-3-(4-prop-1-ynylphenyl)propanoate
CID 123140867
tert-butyl (2R)-2-amino-3-[4-(fluoromethoxy)phenyl]propanoate
CID 71164693
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989
4-[[(2S)-2-amino-3-[4-(4-ethyl-2-oxopiperazin-1-yl)phenyl]propanoyl]amino]benzoic acid
CID 175395740
[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperidine-1-carboxylate
CID 139930508
tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate
CID 83226012
tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate
CID 123981961
tert-butyl (2S)-2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-3-[4-[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]phenyl]propanoate
CID 165019016

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoate?
The IUPAC name of tert-butyl 2-amino-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoate (CID 175412229) is tert-butyl 2-amino-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 2-amino-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoate?
The canonical SMILES for tert-butyl 2-amino-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoate is CC(C)N1CCN(c2ccc(CC(N)C(=O)OC(C)(C)C)cc2)C(=O)C1.
What is the InChIKey of tert-butyl 2-amino-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoate?
The InChIKey is SYNZNUJQYAKELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-14(2)22-10-11-23(18(24)13-22)16-8-6-15(7-9-16)12-17(21)19(25)26-20(3,4)5/h6-9,14,17H,10-13,21H2,1-5H3.
What are the key properties of tert-butyl 2-amino-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoate?
tert-butyl 2-amino-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoate has a molecular weight of 361.49 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-[4-(2-oxo-4-propan-2-ylpiperazin-1-yl)phenyl]propanoate is sourced from PubChem (CID 175412229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).