[2-(3-nitrophenyl)-2-oxoethyl] (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate

C24H28N2O8 — CID 126340721

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate
SMILESC[C@@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H28N2O8/c1-16(32-14-17-9-6-5-7-10-17)21(25-23(29)34-24(2,3)4)22(28)33-15-20(27)18-11-8-12-19(13-18)26(30)31/h5-13,16,21H,14-15H2,1-4H3,(H,25,29)/t16-,21-/m1/s1
InChIKeyHKOXGRDYBKFXME-IIBYNOLFSA-N
MW472.49 g/mol
LogP3.82
Rot. Bonds10

About [2-(3-nitrophenyl)-2-oxoethyl] (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate

[2-(3-nitrophenyl)-2-oxoethyl] (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate (PubChem CID 126340721) has the molecular formula C24H28N2O8 and a molecular weight of 472.49 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate
PubChem CID126340721
Molecular FormulaC24H28N2O8
Molecular Weight472.49 g/mol
Exact Mass472.18
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate
SMILESC[C@@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H28N2O8/c1-16(32-14-17-9-6-5-7-10-17)21(25-23(29)34-24(2,3)4)22(28)33-15-20(27)18-11-8-12-19(13-18)26(30)31/h5-13,16,21H,14-15H2,1-4H3,(H,25,29)/t16-,21-/m1/s1
InChIKeyHKOXGRDYBKFXME-IIBYNOLFSA-N
XLogP3.82
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
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 [2-(3-nitrophenyl)-2-oxoethyl] (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate with MolForge

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Related Compounds

(4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate
CID 133126627
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate
CID 165468060
[2-(3-nitrophenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 126007709
tert-butyl N-(6-methyl-4-oxo-2-phenylmethoxyheptan-3-yl)carbamate
CID 165464974
tert-butyl N-[(2S,3R)-1-(benzylamino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7201499
benzyl N-[(2S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]carbamate
CID 9033676
tert-butyl N-[(2S,3R)-4-oxo-2-phenylmethoxyoct-7-yn-3-yl]carbamate
CID 165464970
4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 177069182
(4-nitrophenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylbutanoate
CID 101032628
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 76526890
tert-butyl N-[3-[(3-nitrophenyl)methoxy]-3-phenylpropyl]carbamate
CID 175033495

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate (CID 126340721) is [2-(3-nitrophenyl)-2-oxoethyl] (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate is C[C@@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate?
The InChIKey is HKOXGRDYBKFXME-IIBYNOLFSA-N. The full InChI is InChI=1S/C24H28N2O8/c1-16(32-14-17-9-6-5-7-10-17)21(25-23(29)34-24(2,3)4)22(28)33-15-20(27)18-11-8-12-19(13-18)26(30)31/h5-13,16,21H,14-15H2,1-4H3,(H,25,29)/t16-,21-/m1/s1.
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate?
[2-(3-nitrophenyl)-2-oxoethyl] (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate has a molecular weight of 472.49 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate is sourced from PubChem (CID 126340721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).