tert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate

C24H40N4O4 — CID 15546771

IUPACtert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)(C)NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C24H40N4O4/c1-23(2,3)26-21(30)19-15-28(22(31)32-24(4,5)6)13-12-27(19)16-20(29)18(25)14-17-10-8-7-9-11-17/h7-11,18-20,29H,12-16,25H2,1-6H3,(H,26,30)/t18-,19-,20+/m0/s1
InChIKeyUOLLWEXIFLTYRU-SLFFLAALSA-N
MW448.61 g/mol
LogP1.75
Rot. Bonds6

About tert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate

tert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate (PubChem CID 15546771) has the molecular formula C24H40N4O4 and a molecular weight of 448.61 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
PubChem CID15546771
Molecular FormulaC24H40N4O4
Molecular Weight448.61 g/mol
Exact Mass448.30
IUPAC Nametert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)(C)NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C24H40N4O4/c1-23(2,3)26-21(30)19-15-28(22(31)32-24(4,5)6)13-12-27(19)16-20(29)18(25)14-17-10-8-7-9-11-17/h7-11,18-20,29H,12-16,25H2,1-6H3,(H,26,30)/t18-,19-,20+/m0/s1
InChIKeyUOLLWEXIFLTYRU-SLFFLAALSA-N
XLogP1.75
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate 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)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butylpyrrolidine-2-carboxamide;molecular nitrogen
CID 131719114
tert-butyl (3S)-4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 18665370
(3aR,7aS)-5-(3-amino-2-hydroxy-4-phenylbutyl)-N-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine-6-carboxamide
CID 59041396
phenyl 4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 10384999
(2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethylsulfanyl)piperidine-2-carboxamide
CID 10743005
(2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide
CID 10813611
tert-butyl (3S)-4-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 10479997
tert-butyl (3S)-4-[(2S)-3-azido-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 18665371
tert-butyl N-[(2S,3R)-4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5327407
(2S)-1-(3-amino-2-hydroxy-4-phenylbutyl)-N-benzylpyrrolidine-2-carboxamide
CID 70047046
tert-butyl 4-(2-amino-3-phenylpropanoyl)piperazine-1-carboxylate
CID 22284452
(2S)-1-[(2R,3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylpiperidine-2-carboxamide
CID 10837115

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate (CID 15546771) is tert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate is CC(C)(C)NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C[C@@H](O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of tert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is UOLLWEXIFLTYRU-SLFFLAALSA-N. The full InChI is InChI=1S/C24H40N4O4/c1-23(2,3)26-21(30)19-15-28(22(31)32-24(4,5)6)13-12-27(19)16-20(29)18(25)14-17-10-8-7-9-11-17/h7-11,18-20,29H,12-16,25H2,1-6H3,(H,26,30)/t18-,19-,20+/m0/s1.
What are the key properties of tert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate?
tert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 448.61 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 15546771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).