1-O-[(3,5-dinitrophenyl)methyl] 4-O-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

C22H23N3O10 — CID 177069183

IUPAC1-O-[(3,5-dinitrophenyl)methyl] 4-O-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)Oc1ccccc1)C(=O)OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C22H23N3O10/c1-22(2,3)35-21(28)23-18(12-19(26)34-17-7-5-4-6-8-17)20(27)33-13-14-9-15(24(29)30)11-16(10-14)25(31)32/h4-11,18H,12-13H2,1-3H3,(H,23,28)/t18-/m0/s1
InChIKeyMMMWRZWTLCIHDK-SFHVURJKSA-N
MW489.44 g/mol
LogP3.44
Rot. Bonds9

About 1-O-[(3,5-dinitrophenyl)methyl] 4-O-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

1-O-[(3,5-dinitrophenyl)methyl] 4-O-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 177069183) has the molecular formula C22H23N3O10 and a molecular weight of 489.44 g/mol. Its IUPAC name is 1-O-[(3,5-dinitrophenyl)methyl] 4-O-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

Compound Name1-O-[(3,5-dinitrophenyl)methyl] 4-O-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
PubChem CID177069183
Molecular FormulaC22H23N3O10
Molecular Weight489.44 g/mol
Exact Mass489.14
IUPAC Name1-O-[(3,5-dinitrophenyl)methyl] 4-O-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)Oc1ccccc1)C(=O)OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C22H23N3O10/c1-22(2,3)35-21(28)23-18(12-19(26)34-17-7-5-4-6-8-17)20(27)33-13-14-9-15(24(29)30)11-16(10-14)25(31)32/h4-11,18H,12-13H2,1-3H3,(H,23,28)/t18-/m0/s1
InChIKeyMMMWRZWTLCIHDK-SFHVURJKSA-N
XLogP3.44
TPSA177.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 177069182
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 86654757
1-O-benzyl 6-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate
CID 122706676
1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 159525028
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
1-O-benzyl 4-O-propan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14180426
4-O-[[amino(phenyl)methylidene]amino] 1-O-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 91108741
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 10088509
benzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 20583072
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158

Frequently Asked Questions

What is the IUPAC name of 1-O-[(3,5-dinitrophenyl)methyl] 4-O-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The IUPAC name of 1-O-[(3,5-dinitrophenyl)methyl] 4-O-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 177069183) is 1-O-[(3,5-dinitrophenyl)methyl] 4-O-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.
What is the SMILES notation for 1-O-[(3,5-dinitrophenyl)methyl] 4-O-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The canonical SMILES for 1-O-[(3,5-dinitrophenyl)methyl] 4-O-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is CC(C)(C)OC(=O)N[C@@H](CC(=O)Oc1ccccc1)C(=O)OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 1-O-[(3,5-dinitrophenyl)methyl] 4-O-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The InChIKey is MMMWRZWTLCIHDK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N3O10/c1-22(2,3)35-21(28)23-18(12-19(26)34-17-7-5-4-6-8-17)20(27)33-13-14-9-15(24(29)30)11-16(10-14)25(31)32/h4-11,18H,12-13H2,1-3H3,(H,23,28)/t18-/m0/s1.
What are the key properties of 1-O-[(3,5-dinitrophenyl)methyl] 4-O-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
1-O-[(3,5-dinitrophenyl)methyl] 4-O-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 489.44 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(3,5-dinitrophenyl)methyl] 4-O-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 177069183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).