[(2-methylpropan-2-yl)oxycarbonylamino] (2S)-8-(4-nitro-2-phenylmethoxycarbonylphenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate

C30H30N2O9 — CID 22874482

IUPAC[(2-methylpropan-2-yl)oxycarbonylamino] (2S)-8-(4-nitro-2-phenylmethoxycarbonylphenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCC(C)(C)OC(=O)NOC(=O)[C@H]1CCc2cccc(Oc3ccc([N+](=O)[O-])cc3C(=O)OCc3ccccc3)c2C1
InChIInChI=1S/C30H30N2O9/c1-30(2,3)40-29(35)31-41-27(33)21-13-12-20-10-7-11-25(23(20)16-21)39-26-15-14-22(32(36)37)17-24(26)28(34)38-18-19-8-5-4-6-9-19/h4-11,14-15,17,21H,12-13,16,18H2,1-3H3,(H,31,35)/t21-/m0/s1
InChIKeyDXHKPOHTVKATJI-NRFANRHFSA-N
MW562.58 g/mol
LogP5.83
Rot. Bonds7

About [(2-methylpropan-2-yl)oxycarbonylamino] (2S)-8-(4-nitro-2-phenylmethoxycarbonylphenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate

[(2-methylpropan-2-yl)oxycarbonylamino] (2S)-8-(4-nitro-2-phenylmethoxycarbonylphenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 22874482) has the molecular formula C30H30N2O9 and a molecular weight of 562.58 g/mol. Its IUPAC name is [(2-methylpropan-2-yl)oxycarbonylamino] (2S)-8-(4-nitro-2-phenylmethoxycarbonylphenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2-methylpropan-2-yl)oxycarbonylamino] (2S)-8-(4-nitro-2-phenylmethoxycarbonylphenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID22874482
Molecular FormulaC30H30N2O9
Molecular Weight562.58 g/mol
Exact Mass562.20
IUPAC Name[(2-methylpropan-2-yl)oxycarbonylamino] (2S)-8-(4-nitro-2-phenylmethoxycarbonylphenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCC(C)(C)OC(=O)NOC(=O)[C@H]1CCc2cccc(Oc3ccc([N+](=O)[O-])cc3C(=O)OCc3ccccc3)c2C1
InChIInChI=1S/C30H30N2O9/c1-30(2,3)40-29(35)31-41-27(33)21-13-12-20-10-7-11-25(23(20)16-21)39-26-15-14-22(32(36)37)17-24(26)28(34)38-18-19-8-5-4-6-9-19/h4-11,14-15,17,21H,12-13,16,18H2,1-3H3,(H,31,35)/t21-/m0/s1
InChIKeyDXHKPOHTVKATJI-NRFANRHFSA-N
XLogP5.83
TPSA143.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.58
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid
CID 137455752
(2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-phenylmethoxycarbonylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 67707891
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 137441909
[(2-methylpropan-2-yl)oxycarbonylamino] 2-methyl-5-nitro-3-phenylbenzoate
CID 91195538
benzyl 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-nitrobenzoate
CID 54123792
4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 177069182
8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 172834164
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577
dimethyl 5,6,7,8-tetrahydronaphthalene-1,7-dicarboxylate
CID 134459821
[(1S,3R,5S)-3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 146636368
[3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 146636369
(3-methylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 7722284

Frequently Asked Questions

What is the IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] (2S)-8-(4-nitro-2-phenylmethoxycarbonylphenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] (2S)-8-(4-nitro-2-phenylmethoxycarbonylphenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 22874482) is [(2-methylpropan-2-yl)oxycarbonylamino] (2S)-8-(4-nitro-2-phenylmethoxycarbonylphenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for [(2-methylpropan-2-yl)oxycarbonylamino] (2S)-8-(4-nitro-2-phenylmethoxycarbonylphenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for [(2-methylpropan-2-yl)oxycarbonylamino] (2S)-8-(4-nitro-2-phenylmethoxycarbonylphenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate is CC(C)(C)OC(=O)NOC(=O)[C@H]1CCc2cccc(Oc3ccc([N+](=O)[O-])cc3C(=O)OCc3ccccc3)c2C1.
What is the InChIKey of [(2-methylpropan-2-yl)oxycarbonylamino] (2S)-8-(4-nitro-2-phenylmethoxycarbonylphenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is DXHKPOHTVKATJI-NRFANRHFSA-N. The full InChI is InChI=1S/C30H30N2O9/c1-30(2,3)40-29(35)31-41-27(33)21-13-12-20-10-7-11-25(23(20)16-21)39-26-15-14-22(32(36)37)17-24(26)28(34)38-18-19-8-5-4-6-9-19/h4-11,14-15,17,21H,12-13,16,18H2,1-3H3,(H,31,35)/t21-/m0/s1.
What are the key properties of [(2-methylpropan-2-yl)oxycarbonylamino] (2S)-8-(4-nitro-2-phenylmethoxycarbonylphenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
[(2-methylpropan-2-yl)oxycarbonylamino] (2S)-8-(4-nitro-2-phenylmethoxycarbonylphenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 562.58 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpropan-2-yl)oxycarbonylamino] (2S)-8-(4-nitro-2-phenylmethoxycarbonylphenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 22874482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).