methyl (2S)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-2-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C19H28N2O8 — CID 67775291

IUPACmethyl (2S)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-2-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC[C@H](C)Oc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C19H28N2O8/c1-12(11-26-5)28-14-8-7-13(16(10-14)21(24)25)9-15(17(22)27-6)20-18(23)29-19(2,3)4/h7-8,10,12,15H,9,11H2,1-6H3,(H,20,23)/t12-,15-/m0/s1
InChIKeyMYBWQPHDWWDDBU-WFASDCNBSA-N
MW412.44 g/mol
LogP2.62
Rot. Bonds9

About methyl (2S)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-2-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-2-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 67775291) has the molecular formula C19H28N2O8 and a molecular weight of 412.44 g/mol. Its IUPAC name is methyl (2S)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-2-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-2-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID67775291
Molecular FormulaC19H28N2O8
Molecular Weight412.44 g/mol
Exact Mass412.18
IUPAC Namemethyl (2S)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-2-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC[C@H](C)Oc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C19H28N2O8/c1-12(11-26-5)28-14-8-7-13(16(10-14)21(24)25)9-15(17(22)27-6)20-18(23)29-19(2,3)4/h7-8,10,12,15H,9,11H2,1-6H3,(H,20,23)/t12-,15-/m0/s1
InChIKeyMYBWQPHDWWDDBU-WFASDCNBSA-N
XLogP2.62
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.62
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'}

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Related Compounds

methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 77352925
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)carbonyloxypropanoate
CID 90193200
methyl 3-(2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135238999
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitro-4-phosphanyloxyphenyl)propanoate
CID 175078693
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-4-(trifluoromethylsulfonyl)phenyl]propanoate
CID 67807639
methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599511
methyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68762614
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate
CID 15422333
methyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate
CID 83194461
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-methylpropoxy)phenyl]propanoate
CID 174441374
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881320

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-2-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-2-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 67775291) is methyl (2S)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-2-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-2-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-2-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC[C@H](C)Oc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (2S)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-2-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is MYBWQPHDWWDDBU-WFASDCNBSA-N. The full InChI is InChI=1S/C19H28N2O8/c1-12(11-26-5)28-14-8-7-13(16(10-14)21(24)25)9-15(17(22)27-6)20-18(23)29-19(2,3)4/h7-8,10,12,15H,9,11H2,1-6H3,(H,20,23)/t12-,15-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-2-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-2-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 412.44 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-2-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 67775291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).