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

C15H23N3O4 — CID 71565361

IUPACtert-butyl (2S)-4-methyl-2-[(3-nitro-2-pyridinyl)amino]pentanoate
SMILESCC(C)C[C@H](Nc1ncccc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O4/c1-10(2)9-11(14(19)22-15(3,4)5)17-13-12(18(20)21)7-6-8-16-13/h6-8,10-11H,9H2,1-5H3,(H,16,17)/t11-/m0/s1
InChIKeyCQWUTOPLCIQWGV-NSHDSACASA-N
MW309.37 g/mol
LogP3.16
Rot. Bonds6

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

tert-butyl (2S)-4-methyl-2-[(3-nitro-2-pyridinyl)amino]pentanoate (PubChem CID 71565361) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is tert-butyl (2S)-4-methyl-2-[(3-nitro-2-pyridinyl)amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-methyl-2-[(3-nitro-2-pyridinyl)amino]pentanoate
PubChem CID71565361
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Nametert-butyl (2S)-4-methyl-2-[(3-nitro-2-pyridinyl)amino]pentanoate
SMILESCC(C)C[C@H](Nc1ncccc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O4/c1-10(2)9-11(14(19)22-15(3,4)5)17-13-12(18(20)21)7-6-8-16-13/h6-8,10-11H,9H2,1-5H3,(H,16,17)/t11-/m0/s1
InChIKeyCQWUTOPLCIQWGV-NSHDSACASA-N
XLogP3.16
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.16
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'}

Analyze tert-butyl (2S)-4-methyl-2-[(3-nitro-2-pyridinyl)amino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-nitro-2-pyridinyl)amino]butanamide
CID 115647564
3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 82025045
2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 62675905
N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride
CID 163342723
methyl 4-methyl-2-[(3-methyl-2-pyridinyl)amino]pentanoate
CID 62254768
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate;N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 159512909
(2R)-N,3,3-trimethyl-2-[(3-nitro-2-pyridinyl)amino]butanamide
CID 28908227
(2S)-2-[(3,4-dinitro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 71352519
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate
CID 25066430
tert-butyl 2-[(2-nitrophenyl)methylamino]butanoate
CID 142068924
N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61168630
tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate
CID 10970738

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-methyl-2-[(3-nitro-2-pyridinyl)amino]pentanoate?
The IUPAC name of tert-butyl (2S)-4-methyl-2-[(3-nitro-2-pyridinyl)amino]pentanoate (CID 71565361) is tert-butyl (2S)-4-methyl-2-[(3-nitro-2-pyridinyl)amino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-4-methyl-2-[(3-nitro-2-pyridinyl)amino]pentanoate?
The canonical SMILES for tert-butyl (2S)-4-methyl-2-[(3-nitro-2-pyridinyl)amino]pentanoate is CC(C)C[C@H](Nc1ncccc1[N+](=O)[O-])C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-methyl-2-[(3-nitro-2-pyridinyl)amino]pentanoate?
The InChIKey is CQWUTOPLCIQWGV-NSHDSACASA-N. The full InChI is InChI=1S/C15H23N3O4/c1-10(2)9-11(14(19)22-15(3,4)5)17-13-12(18(20)21)7-6-8-16-13/h6-8,10-11H,9H2,1-5H3,(H,16,17)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-4-methyl-2-[(3-nitro-2-pyridinyl)amino]pentanoate?
tert-butyl (2S)-4-methyl-2-[(3-nitro-2-pyridinyl)amino]pentanoate has a molecular weight of 309.37 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-methyl-2-[(3-nitro-2-pyridinyl)amino]pentanoate is sourced from PubChem (CID 71565361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).