methyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate

C13H18N2O7 — CID 135564323

IUPACmethyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate
SMILESCOC(=O)[C@@H](N)COCc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O7/c1-19-11-4-8(6-22-7-9(14)13(16)21-3)10(15(17)18)5-12(11)20-2/h4-5,9H,6-7,14H2,1-3H3/t9-/m0/s1
InChIKeyWKLHEIXHFRQMSP-VIFPVBQESA-N
MW314.29 g/mol
LogP0.63
Rot. Bonds8

About methyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate

methyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate (PubChem CID 135564323) has the molecular formula C13H18N2O7 and a molecular weight of 314.29 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate
PubChem CID135564323
Molecular FormulaC13H18N2O7
Molecular Weight314.29 g/mol
Exact Mass314.11
IUPAC Namemethyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate
SMILESCOC(=O)[C@@H](N)COCc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O7/c1-19-11-4-8(6-22-7-9(14)13(16)21-3)10(15(17)18)5-12(11)20-2/h4-5,9H,6-7,14H2,1-3H3/t9-/m0/s1
InChIKeyWKLHEIXHFRQMSP-VIFPVBQESA-N
XLogP0.63
TPSA123.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 50.63
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

(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid
CID 118912666
(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
CID 170600738
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
sodium (4,5-dimethoxy-2-nitrophenyl)methoxymethanone
CID 155726894
methyl 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one
CID 59707797
ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxymethoxy]-2-methoxy-3-methylbutanoate
CID 144955666
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688
(2R)-2-amino-3-[2-[3-[2-[2-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 101253111
methyl (2R)-2-amino-3-(2-methoxy-4-nitrophenyl)propanoate
CID 171238011

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate (CID 135564323) is methyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate is COC(=O)[C@@H](N)COCc1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate?
The InChIKey is WKLHEIXHFRQMSP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N2O7/c1-19-11-4-8(6-22-7-9(14)13(16)21-3)10(15(17)18)5-12(11)20-2/h4-5,9H,6-7,14H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate?
methyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate has a molecular weight of 314.29 g/mol, XLogP of 0.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate is sourced from PubChem (CID 135564323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).