methyl (2S)-2-[(3-nitro-6-phenyl-2-pyridinyl)amino]propanoate

C15H15N3O4 — CID 57171837

IUPACmethyl (2S)-2-[(3-nitro-6-phenyl-2-pyridinyl)amino]propanoate
SMILESCOC(=O)[C@H](C)Nc1nc(-c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O4/c1-10(15(19)22-2)16-14-13(18(20)21)9-8-12(17-14)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyWSQAXDAPBNHRGT-JTQLQIEISA-N
MW301.30 g/mol
LogP2.63
Rot. Bonds5

About methyl (2S)-2-[(3-nitro-6-phenyl-2-pyridinyl)amino]propanoate

methyl (2S)-2-[(3-nitro-6-phenyl-2-pyridinyl)amino]propanoate (PubChem CID 57171837) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is methyl (2S)-2-[(3-nitro-6-phenyl-2-pyridinyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-nitro-6-phenyl-2-pyridinyl)amino]propanoate
PubChem CID57171837
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Namemethyl (2S)-2-[(3-nitro-6-phenyl-2-pyridinyl)amino]propanoate
SMILESCOC(=O)[C@H](C)Nc1nc(-c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O4/c1-10(15(19)22-2)16-14-13(18(20)21)9-8-12(17-14)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyWSQAXDAPBNHRGT-JTQLQIEISA-N
XLogP2.63
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
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 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate
CID 70979729
methyl (2R)-2-[(6-bromo-3-nitro-2-pyridinyl)amino]propanoate
CID 149218444
2-[(6-methoxy-3-nitro-2-pyridinyl)amino]propanamide
CID 115321439
ethane;methyl 4-[(3-nitro-6-phenyl-2-pyridinyl)amino]benzoate
CID 171069091
methyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]butanoate
CID 114284015
6-chloro-N-(3-nitro-6-phenyl-2-pyridinyl)pyridine-3-carboxamide
CID 146525540
N-methyl-2-[(6-methyl-3-nitro-2-pyridinyl)amino]propanamide
CID 81139032
methyl 2-(5-fluoro-2-nitroanilino)propanoate
CID 62376064
methyl 6-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404683
6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 106345803
3-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 70978458
3-methyl-2-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]butanamide
CID 106347453

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-nitro-6-phenyl-2-pyridinyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(3-nitro-6-phenyl-2-pyridinyl)amino]propanoate (CID 57171837) is methyl (2S)-2-[(3-nitro-6-phenyl-2-pyridinyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3-nitro-6-phenyl-2-pyridinyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(3-nitro-6-phenyl-2-pyridinyl)amino]propanoate is COC(=O)[C@H](C)Nc1nc(-c2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-[(3-nitro-6-phenyl-2-pyridinyl)amino]propanoate?
The InChIKey is WSQAXDAPBNHRGT-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15N3O4/c1-10(15(19)22-2)16-14-13(18(20)21)9-8-12(17-14)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,17)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-nitro-6-phenyl-2-pyridinyl)amino]propanoate?
methyl (2S)-2-[(3-nitro-6-phenyl-2-pyridinyl)amino]propanoate has a molecular weight of 301.30 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-nitro-6-phenyl-2-pyridinyl)amino]propanoate is sourced from PubChem (CID 57171837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).