tert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-ethylphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate

C27H37N3O4 — CID 58096284

IUPACtert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-ethylphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate
SMILESCCc1cccc(C[C@H](N)[C@H](O)[C@H]2C(=O)N(Cc3ccccc3)CCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H37N3O4/c1-5-19-12-9-13-21(16-19)17-22(28)24(31)23-25(32)29(18-20-10-7-6-8-11-20)14-15-30(23)26(33)34-27(2,3)4/h6-13,16,22-24,31H,5,14-15,17-18,28H2,1-4H3/t22-,23-,24-/m0/s1
InChIKeyKHTFTSINDDGBNR-HJOGWXRNSA-N
MW467.61 g/mol
LogP3.13
Rot. Bonds7

About tert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-ethylphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate

tert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-ethylphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate (PubChem CID 58096284) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-ethylphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-ethylphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate
PubChem CID58096284
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Nametert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-ethylphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate
SMILESCCc1cccc(C[C@H](N)[C@H](O)[C@H]2C(=O)N(Cc3ccccc3)CCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H37N3O4/c1-5-19-12-9-13-21(16-19)17-22(28)24(31)23-25(32)29(18-20-10-7-6-8-11-20)14-15-30(23)26(33)34-27(2,3)4/h6-13,16,22-24,31H,5,14-15,17-18,28H2,1-4H3/t22-,23-,24-/m0/s1
InChIKeyKHTFTSINDDGBNR-HJOGWXRNSA-N
XLogP3.13
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-2-(dibenzylamino)-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-3-oxopiperazine-1-carboxylate;molecular hydrogen
CID 162110692
tert-butyl (2S)-4-benzyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 70242311
tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-benzyl-3-oxopiperazine-1-carboxylate
CID 70327646
tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-bromophenyl)-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate
CID 70327903
tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate
CID 158582333
tert-butyl (2S)-4-benzyl-2-[2-(dibenzylamino)-3-(3-fluoro-5-methylphenyl)propyl]-3-oxopiperazine-1-carboxylate
CID 143002708
tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-propylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate
CID 159379878
tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate
CID 132575495
tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-propoxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-(3-fluoro-5-prop-2-enoxyphenyl)-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate
CID 123923470
tert-butyl 3-[amino-(3-ethylphenyl)methyl]morpholine-4-carboxylate
CID 103554420
tert-butyl (2S)-4-benzyl-2-[(1S,2S)-2-(dibenzylamino)-3-(3-fluoro-5-prop-2-enoxyphenyl)-1-hydroxypropyl]-3-oxopiperazine-1-carboxylate;tert-butyl 4-benzyl-3-oxopiperazine-1-carboxylate;(2R)-2-(dibenzylamino)-3-(3-fluoro-5-prop-2-enoxyphenyl)propan-1-ol
CID 158606925
tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-methylhexanoyl)piperazine-1-carboxylate
CID 69017662

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-ethylphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-ethylphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate (CID 58096284) is tert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-ethylphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-ethylphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-ethylphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate is CCc1cccc(C[C@H](N)[C@H](O)[C@H]2C(=O)N(Cc3ccccc3)CCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-ethylphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate?
The InChIKey is KHTFTSINDDGBNR-HJOGWXRNSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-5-19-12-9-13-21(16-19)17-22(28)24(31)23-25(32)29(18-20-10-7-6-8-11-20)14-15-30(23)26(33)34-27(2,3)4/h6-13,16,22-24,31H,5,14-15,17-18,28H2,1-4H3/t22-,23-,24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-ethylphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate?
tert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-ethylphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate has a molecular weight of 467.61 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-ethylphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 58096284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).