tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-methylhexanoyl)piperazine-1-carboxylate

C25H41N3O4 — CID 69017662

IUPACtert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-methylhexanoyl)piperazine-1-carboxylate
SMILESCC(C)CCCC(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H]([C@@H](O)[C@H](N)Cc2ccccc2)C1
InChIInChI=1S/C25H41N3O4/c1-18(2)10-9-13-22(29)27-14-15-28(24(31)32-25(3,4)5)21(17-27)23(30)20(26)16-19-11-7-6-8-12-19/h6-8,11-12,18,20-21,23,30H,9-10,13-17,26H2,1-5H3/t20-,21-,23+/m1/s1
InChIKeyDQGPGBRDBLTSAI-XPNTWCBSSA-N
MW447.62 g/mol
LogP3.19
Rot. Bonds8

About tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-methylhexanoyl)piperazine-1-carboxylate

tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-methylhexanoyl)piperazine-1-carboxylate (PubChem CID 69017662) has the molecular formula C25H41N3O4 and a molecular weight of 447.62 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-methylhexanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-methylhexanoyl)piperazine-1-carboxylate
PubChem CID69017662
Molecular FormulaC25H41N3O4
Molecular Weight447.62 g/mol
Exact Mass447.31
IUPAC Nametert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-methylhexanoyl)piperazine-1-carboxylate
SMILESCC(C)CCCC(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H]([C@@H](O)[C@H](N)Cc2ccccc2)C1
InChIInChI=1S/C25H41N3O4/c1-18(2)10-9-13-22(29)27-14-15-28(24(31)32-25(3,4)5)21(17-27)23(30)20(26)16-19-11-7-6-8-12-19/h6-8,11-12,18,20-21,23,30H,9-10,13-17,26H2,1-5H3/t20-,21-,23+/m1/s1
InChIKeyDQGPGBRDBLTSAI-XPNTWCBSSA-N
XLogP3.19
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-methylhexanoyl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-cyclohexylpentanoyl)piperazine-1-carboxylate
CID 154054058
tert-butyl (2S)-4-benzyl-2-propan-2-ylpiperazine-1-carboxylate
CID 97290469
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
tert-butyl 4-(2-amino-3-phenylpropanoyl)piperazine-1-carboxylate
CID 22284452
tert-butyl 3-(hydroxymethyl)-4-[4-(phenylmethoxycarbonylamino)butanoyl]piperazine-1-carboxylate
CID 166449818
1-(4-benzylpiperazin-1-yl)-5-methylhexan-1-one
CID 143244837
(2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid
CID 57486688
1-O-benzyl 4-O-tert-butyl (2S)-2-[(1S)-1-azidoethyl]piperazine-1,4-dicarboxylate
CID 86757593
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
(2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 118499272
tert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 15546771

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-methylhexanoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-methylhexanoyl)piperazine-1-carboxylate (CID 69017662) is tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-methylhexanoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-methylhexanoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-methylhexanoyl)piperazine-1-carboxylate is CC(C)CCCC(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H]([C@@H](O)[C@H](N)Cc2ccccc2)C1.
What is the InChIKey of tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-methylhexanoyl)piperazine-1-carboxylate?
The InChIKey is DQGPGBRDBLTSAI-XPNTWCBSSA-N. The full InChI is InChI=1S/C25H41N3O4/c1-18(2)10-9-13-22(29)27-14-15-28(24(31)32-25(3,4)5)21(17-27)23(30)20(26)16-19-11-7-6-8-12-19/h6-8,11-12,18,20-21,23,30H,9-10,13-17,26H2,1-5H3/t20-,21-,23+/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-methylhexanoyl)piperazine-1-carboxylate?
tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-methylhexanoyl)piperazine-1-carboxylate has a molecular weight of 447.62 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-methylhexanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 69017662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).