2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C19H26N2O9 — CID 142339580

IUPAC2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H26N2O9/c1-12(2)15(20-17(23)30-19(3,4)5)16(22)27-10-11-28-18(24)29-14-8-6-13(7-9-14)21(25)26/h6-9,12,15H,10-11H2,1-5H3,(H,20,23)/t15-/m0/s1
InChIKeySGMLQARPSKOGJN-HNNXBMFYSA-N
MW426.42 g/mol
LogP3.20
Rot. Bonds8

About 2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 142339580) has the molecular formula C19H26N2O9 and a molecular weight of 426.42 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID142339580
Molecular FormulaC19H26N2O9
Molecular Weight426.42 g/mol
Exact Mass426.16
IUPAC Name2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H26N2O9/c1-12(2)15(20-17(23)30-19(3,4)5)16(22)27-10-11-28-18(24)29-14-8-6-13(7-9-14)21(25)26/h6-9,12,15H,10-11H2,1-5H3,(H,20,23)/t15-/m0/s1
InChIKeySGMLQARPSKOGJN-HNNXBMFYSA-N
XLogP3.20
TPSA143.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (4-nitrophenyl) carbonate
CID 66894084
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)carbonyloxypropanoate
CID 90193200
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 166552691
(4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate
CID 133126627
(4-nitrophenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylbutanoate
CID 101032628
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid
CID 12508776
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
1-O-(2-hydroxyethyl) 5-O-[2-(4-nitrophenoxy)carbonyloxyethyl] 2,2,4-trimethylpentanedioate
CID 102294111
4-O-tert-butyl 1-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanedioate
CID 67096838
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-5-oxopentanoic acid
CID 135331901

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of 2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 142339580) is 2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for 2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for 2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is SGMLQARPSKOGJN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26N2O9/c1-12(2)15(20-17(23)30-19(3,4)5)16(22)27-10-11-28-18(24)29-14-8-6-13(7-9-14)21(25)26/h6-9,12,15H,10-11H2,1-5H3,(H,20,23)/t15-/m0/s1.
What are the key properties of 2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 426.42 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 142339580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).