methyl (2R)-2-amino-3-(3-amino-2-nitrophenyl)propanoate

C10H13N3O4 — CID 171238134

IUPACmethyl (2R)-2-amino-3-(3-amino-2-nitrophenyl)propanoate
SMILESCOC(=O)[C@H](N)Cc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O4/c1-17-10(14)8(12)5-6-3-2-4-7(11)9(6)13(15)16/h2-4,8H,5,11-12H2,1H3/t8-/m1/s1
InChIKeyICROKHXUGWAWAG-MRVPVSSYSA-N
MW239.23 g/mol
LogP0.22
Rot. Bonds4

About methyl (2R)-2-amino-3-(3-amino-2-nitrophenyl)propanoate

methyl (2R)-2-amino-3-(3-amino-2-nitrophenyl)propanoate (PubChem CID 171238134) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-(3-amino-2-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-3-(3-amino-2-nitrophenyl)propanoate
PubChem CID171238134
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Namemethyl (2R)-2-amino-3-(3-amino-2-nitrophenyl)propanoate
SMILESCOC(=O)[C@H](N)Cc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O4/c1-17-10(14)8(12)5-6-3-2-4-7(11)9(6)13(15)16/h2-4,8H,5,11-12H2,1H3/t8-/m1/s1
InChIKeyICROKHXUGWAWAG-MRVPVSSYSA-N
XLogP0.22
TPSA121.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride
CID 67675952
methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
CID 18714238
methyl 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
methyl (2S)-2-amino-3-(2-iodophenyl)propanoate
CID 20706036
methyl (2S)-2-amino-3-(2-fluoro-3-methylphenyl)propanoate
CID 171238438
methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171238467
methyl (2R)-2-amino-3-(2-methoxy-4-nitrophenyl)propanoate
CID 171238011
methyl 2-amino-4-(3-methyl-2-nitrophenoxy)butanoate
CID 55143183
methyl (2S)-2-amino-3-(2-methoxyphenyl)propanoate
CID 10703616
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
methyl 2-amino-3-(3-bromo-2-hydroxyphenyl)propanoate
CID 170883663
methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate
CID 171238149

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3-(3-amino-2-nitrophenyl)propanoate?
The IUPAC name of methyl (2R)-2-amino-3-(3-amino-2-nitrophenyl)propanoate (CID 171238134) is methyl (2R)-2-amino-3-(3-amino-2-nitrophenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-amino-3-(3-amino-2-nitrophenyl)propanoate?
The canonical SMILES for methyl (2R)-2-amino-3-(3-amino-2-nitrophenyl)propanoate is COC(=O)[C@H](N)Cc1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of methyl (2R)-2-amino-3-(3-amino-2-nitrophenyl)propanoate?
The InChIKey is ICROKHXUGWAWAG-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-17-10(14)8(12)5-6-3-2-4-7(11)9(6)13(15)16/h2-4,8H,5,11-12H2,1H3/t8-/m1/s1.
What are the key properties of methyl (2R)-2-amino-3-(3-amino-2-nitrophenyl)propanoate?
methyl (2R)-2-amino-3-(3-amino-2-nitrophenyl)propanoate has a molecular weight of 239.23 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-3-(3-amino-2-nitrophenyl)propanoate is sourced from PubChem (CID 171238134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).