tert-butyl (2R,3R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]butanoate

C25H33N3O6 — CID 132530310

IUPACtert-butyl (2R,3R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]butanoate
SMILESCC(C)(C)OC(=O)N[C@@](C)(C=O)[C@@H](CC(=O)c1nccn1-c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H33N3O6/c1-23(2,3)33-21(31)18(25(7,16-29)27-22(32)34-24(4,5)6)15-19(30)20-26-13-14-28(20)17-11-9-8-10-12-17/h8-14,16,18H,15H2,1-7H3,(H,27,32)/t18-,25-/m0/s1
InChIKeyPBYVSNUTCRLBTA-BVZFJXPGSA-N
MW471.55 g/mol
LogP3.89
Rot. Bonds8

About tert-butyl (2R,3R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]butanoate

tert-butyl (2R,3R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]butanoate (PubChem CID 132530310) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]butanoate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]butanoate
PubChem CID132530310
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Nametert-butyl (2R,3R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]butanoate
SMILESCC(C)(C)OC(=O)N[C@@](C)(C=O)[C@@H](CC(=O)c1nccn1-c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H33N3O6/c1-23(2,3)33-21(31)18(25(7,16-29)27-22(32)34-24(4,5)6)15-19(30)20-26-13-14-28(20)17-11-9-8-10-12-17/h8-14,16,18H,15H2,1-7H3,(H,27,32)/t18-,25-/m0/s1
InChIKeyPBYVSNUTCRLBTA-BVZFJXPGSA-N
XLogP3.89
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl (2R,3R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[3-oxo-1-phenyl-3-(1-phenylimidazol-2-yl)propyl]-N-phenylcarbamate
CID 138973770
tert-butyl 2-[2-[3-oxo-3-(1-phenylimidazol-2-yl)propyl]phenyl]iminoacetate
CID 118039342
(3R)-3-methyl-4-phenyl-1-(1-phenylimidazol-2-yl)butan-1-one
CID 162408817
tert-butyl N-[(Z)-1-[1-[4-(methoxycarbonylamino)phenyl]imidazol-2-yl]-2-phenylethenyl]carbamate
CID 145032515
tert-butyl N-[2-phenyl-1-[1-(3-pyrrol-1-ylphenyl)imidazol-2-yl]ethyl]carbamate
CID 145032537
tert-butyl (2R)-2-acetyl-4-oxo-4-(2-phenoxyphenyl)butanoate
CID 124677420
tert-butyl (2S)-2-acetyl-4-oxo-4-(2-phenoxyphenyl)butanoate
CID 124677421
tert-butyl N-(2-oxo-1-phenylpiperidin-4-yl)carbamate
CID 118610098
tert-butyl N-(8-phenyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate
CID 167388554
tert-butyl N-(4-amino-2-pyridin-2-ylbutan-2-yl)carbamate
CID 83693743
(2R)-3,3,3-trichloro-2-(4-methoxyphenyl)-1-(1-phenylimidazol-2-yl)propan-1-one
CID 122233658
ethyl (Z)-3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]imidazol-2-yl]prop-2-enoate
CID 155456628

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]butanoate?
The IUPAC name of tert-butyl (2R,3R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]butanoate (CID 132530310) is tert-butyl (2R,3R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]butanoate.
What is the SMILES notation for tert-butyl (2R,3R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]butanoate?
The canonical SMILES for tert-butyl (2R,3R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]butanoate is CC(C)(C)OC(=O)N[C@@](C)(C=O)[C@@H](CC(=O)c1nccn1-c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]butanoate?
The InChIKey is PBYVSNUTCRLBTA-BVZFJXPGSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-23(2,3)33-21(31)18(25(7,16-29)27-22(32)34-24(4,5)6)15-19(30)20-26-13-14-28(20)17-11-9-8-10-12-17/h8-14,16,18H,15H2,1-7H3,(H,27,32)/t18-,25-/m0/s1.
What are the key properties of tert-butyl (2R,3R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]butanoate?
tert-butyl (2R,3R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]butanoate has a molecular weight of 471.55 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]butanoate is sourced from PubChem (CID 132530310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).