methyl 3-amino-2-[(4-nitrophenyl)methylamino]propanoate

C11H15N3O4 — CID 114242268

IUPACmethyl 3-amino-2-[(4-nitrophenyl)methylamino]propanoate
SMILESCOC(=O)C(CN)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15N3O4/c1-18-11(15)10(6-12)13-7-8-2-4-9(5-3-8)14(16)17/h2-5,10,13H,6-7,12H2,1H3
InChIKeyVDYRVVKDOQLKBX-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.18
Rot. Bonds6

About methyl 3-amino-2-[(4-nitrophenyl)methylamino]propanoate

methyl 3-amino-2-[(4-nitrophenyl)methylamino]propanoate (PubChem CID 114242268) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is methyl 3-amino-2-[(4-nitrophenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[(4-nitrophenyl)methylamino]propanoate
PubChem CID114242268
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Namemethyl 3-amino-2-[(4-nitrophenyl)methylamino]propanoate
SMILESCOC(=O)C(CN)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15N3O4/c1-18-11(15)10(6-12)13-7-8-2-4-9(5-3-8)14(16)17/h2-5,10,13H,6-7,12H2,1H3
InChIKeyVDYRVVKDOQLKBX-UHFFFAOYSA-N
XLogP0.18
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methyl 2-[2-(4-nitrophenyl)ethylamino]butanoate
CID 115353228
methyl (2S)-2-(2,6-dimethylphenyl)-2-[(4-nitrophenyl)methylamino]acetate
CID 99785653
2-[(4-nitrophenyl)methylamino]propanamide
CID 43402378
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methyl 4-methyl-3-[(4-nitrophenyl)methylamino]pentanoate
CID 23067147
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[(4-nitrophenyl)methylamino]propanoate?
The IUPAC name of methyl 3-amino-2-[(4-nitrophenyl)methylamino]propanoate (CID 114242268) is methyl 3-amino-2-[(4-nitrophenyl)methylamino]propanoate.
What is the SMILES notation for methyl 3-amino-2-[(4-nitrophenyl)methylamino]propanoate?
The canonical SMILES for methyl 3-amino-2-[(4-nitrophenyl)methylamino]propanoate is COC(=O)C(CN)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-amino-2-[(4-nitrophenyl)methylamino]propanoate?
The InChIKey is VDYRVVKDOQLKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-18-11(15)10(6-12)13-7-8-2-4-9(5-3-8)14(16)17/h2-5,10,13H,6-7,12H2,1H3.
What are the key properties of methyl 3-amino-2-[(4-nitrophenyl)methylamino]propanoate?
methyl 3-amino-2-[(4-nitrophenyl)methylamino]propanoate has a molecular weight of 253.26 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[(4-nitrophenyl)methylamino]propanoate is sourced from PubChem (CID 114242268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).