tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate

C19H23N3O4 — CID 58090997

IUPACtert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate
SMILESC[C@@H](Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H23N3O4/c1-13(18(23)26-19(2,3)4)12-14-7-9-15(10-8-14)21-17-16(22(24)25)6-5-11-20-17/h5-11,13H,12H2,1-4H3,(H,20,21)/t13-/m0/s1
InChIKeyIAIGMPCUESHBHF-ZDUSSCGKSA-N
MW357.41 g/mol
LogP4.25
Rot. Bonds6

About tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate

tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate (PubChem CID 58090997) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate
PubChem CID58090997
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Nametert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate
SMILESC[C@@H](Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H23N3O4/c1-13(18(23)26-19(2,3)4)12-14-7-9-15(10-8-14)21-17-16(22(24)25)6-5-11-20-17/h5-11,13H,12H2,1-4H3,(H,20,21)/t13-/m0/s1
InChIKeyIAIGMPCUESHBHF-ZDUSSCGKSA-N
XLogP4.25
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.25
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate?
The IUPAC name of tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate (CID 58090997) is tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate is C[C@@H](Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate?
The InChIKey is IAIGMPCUESHBHF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-13(18(23)26-19(2,3)4)12-14-7-9-15(10-8-14)21-17-16(22(24)25)6-5-11-20-17/h5-11,13H,12H2,1-4H3,(H,20,21)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate?
tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate has a molecular weight of 357.41 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate is sourced from PubChem (CID 58090997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).