methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate

C21H24N2O7 — CID 15422333

IUPACmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(Oc2cccc([N+](=O)[O-])c2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H24N2O7/c1-21(2,3)30-20(25)22-18(19(24)28-4)12-14-8-10-16(11-9-14)29-17-7-5-6-15(13-17)23(26)27/h5-11,13,18H,12H2,1-4H3,(H,22,25)/t18-/m1/s1
InChIKeyTWISEDONDHZMAF-GOSISDBHSA-N
MW416.43 g/mol
LogP4.00
Rot. Bonds7

About methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate (PubChem CID 15422333) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate
PubChem CID15422333
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(Oc2cccc([N+](=O)[O-])c2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H24N2O7/c1-21(2,3)30-20(25)22-18(19(24)28-4)12-14-8-10-16(11-9-14)29-17-7-5-6-15(13-17)23(26)27/h5-11,13,18H,12H2,1-4H3,(H,22,25)/t18-/m1/s1
InChIKeyTWISEDONDHZMAF-GOSISDBHSA-N
XLogP4.00
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenyl)phenyl]propanoate
CID 11122540
methyl (2S)-3-[3-(4-bromophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69321340
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 76526890
methyl (2S)-3-[4-(4-benzoylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91615104
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470
methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate
CID 8587328
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitro-4-phosphanyloxyphenyl)propanoate
CID 175078693
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate?
The IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate (CID 15422333) is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate?
The canonical SMILES for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate is COC(=O)[C@@H](Cc1ccc(Oc2cccc([N+](=O)[O-])c2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate?
The InChIKey is TWISEDONDHZMAF-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-21(2,3)30-20(25)22-18(19(24)28-4)12-14-8-10-16(11-9-14)29-17-7-5-6-15(13-17)23(26)27/h5-11,13,18H,12H2,1-4H3,(H,22,25)/t18-/m1/s1.
What are the key properties of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate?
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate has a molecular weight of 416.43 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate is sourced from PubChem (CID 15422333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).