methyl (2R,5S)-2-benzyl-6-(4-hydroxy-3-nitrophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate

C25H30N2O8 — CID 160779487

IUPACmethyl (2R,5S)-2-benzyl-6-(4-hydroxy-3-nitrophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
SMILESCOC(=O)[C@@H](CC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C25H30N2O8/c1-25(2,3)35-24(31)26-19(13-17-10-11-21(28)20(14-17)27(32)33)22(29)15-18(23(30)34-4)12-16-8-6-5-7-9-16/h5-11,14,18-19,28H,12-13,15H2,1-4H3,(H,26,31)/t18-,19+/m1/s1
InChIKeyUGKOCKGXVTXYNG-MOPGFXCFSA-N
MW486.52 g/mol
LogP3.73
Rot. Bonds10

About methyl (2R,5S)-2-benzyl-6-(4-hydroxy-3-nitrophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate

methyl (2R,5S)-2-benzyl-6-(4-hydroxy-3-nitrophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate (PubChem CID 160779487) has the molecular formula C25H30N2O8 and a molecular weight of 486.52 g/mol. Its IUPAC name is methyl (2R,5S)-2-benzyl-6-(4-hydroxy-3-nitrophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate.

Molecular Properties

Compound Namemethyl (2R,5S)-2-benzyl-6-(4-hydroxy-3-nitrophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
PubChem CID160779487
Molecular FormulaC25H30N2O8
Molecular Weight486.52 g/mol
Exact Mass486.20
IUPAC Namemethyl (2R,5S)-2-benzyl-6-(4-hydroxy-3-nitrophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
SMILESCOC(=O)[C@@H](CC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C25H30N2O8/c1-25(2,3)35-24(31)26-19(13-17-10-11-21(28)20(14-17)27(32)33)22(29)15-18(23(30)34-4)12-16-8-6-5-7-9-16/h5-11,14,18-19,28H,12-13,15H2,1-4H3,(H,26,31)/t18-,19+/m1/s1
InChIKeyUGKOCKGXVTXYNG-MOPGFXCFSA-N
XLogP3.73
TPSA145.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2R,5S)-2-benzyl-6-(4-hydroxy-3-nitrophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate with MolForge

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Related Compounds

benzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 20583072
ethyl 3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571770
(2S)-2-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 164680591
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-4-(trifluoromethylsulfonyl)phenyl]propanoate
CID 67807639
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitro-4-phosphanyloxyphenyl)propanoate
CID 175078693
(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 69143732
methyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate
CID 162042256
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
1-O-benzyl 4-O-tert-butyl (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]butanedioate
CID 10602181
methyl (2R)-3-(3-fluoro-4-nitrophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10815418
methyl (2R)-3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135996

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S)-2-benzyl-6-(4-hydroxy-3-nitrophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate?
The IUPAC name of methyl (2R,5S)-2-benzyl-6-(4-hydroxy-3-nitrophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate (CID 160779487) is methyl (2R,5S)-2-benzyl-6-(4-hydroxy-3-nitrophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate.
What is the SMILES notation for methyl (2R,5S)-2-benzyl-6-(4-hydroxy-3-nitrophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate?
The canonical SMILES for methyl (2R,5S)-2-benzyl-6-(4-hydroxy-3-nitrophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate is COC(=O)[C@@H](CC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)OC(C)(C)C)Cc1ccccc1.
What is the InChIKey of methyl (2R,5S)-2-benzyl-6-(4-hydroxy-3-nitrophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate?
The InChIKey is UGKOCKGXVTXYNG-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H30N2O8/c1-25(2,3)35-24(31)26-19(13-17-10-11-21(28)20(14-17)27(32)33)22(29)15-18(23(30)34-4)12-16-8-6-5-7-9-16/h5-11,14,18-19,28H,12-13,15H2,1-4H3,(H,26,31)/t18-,19+/m1/s1.
What are the key properties of methyl (2R,5S)-2-benzyl-6-(4-hydroxy-3-nitrophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate?
methyl (2R,5S)-2-benzyl-6-(4-hydroxy-3-nitrophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate has a molecular weight of 486.52 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5S)-2-benzyl-6-(4-hydroxy-3-nitrophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate is sourced from PubChem (CID 160779487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).