tert-butyl (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoate

C15H23N3O4 — CID 133452177

IUPACtert-butyl (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoate
SMILESCc1cnc(N[C@H](C(=O)OC(C)(C)C)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O4/c1-9(2)12(14(19)22-15(4,5)6)17-13-11(18(20)21)7-10(3)8-16-13/h7-9,12H,1-6H3,(H,16,17)/t12-/m0/s1
InChIKeyPVOVAMDSACLHOC-LBPRGKRZSA-N
MW309.37 g/mol
LogP3.08
Rot. Bonds5

About tert-butyl (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoate

tert-butyl (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoate (PubChem CID 133452177) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoate
PubChem CID133452177
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Nametert-butyl (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoate
SMILESCc1cnc(N[C@H](C(=O)OC(C)(C)C)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O4/c1-9(2)12(14(19)22-15(4,5)6)17-13-11(18(20)21)7-10(3)8-16-13/h7-9,12H,1-6H3,(H,16,17)/t12-/m0/s1
InChIKeyPVOVAMDSACLHOC-LBPRGKRZSA-N
XLogP3.08
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.08
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)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoate 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

(2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoic acid
CID 120964347
5-methyl-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridin-2-amine
CID 102913909
1-N-(5-methyl-3-nitro-2-pyridinyl)propane-1,2-diamine
CID 66279622
tert-butyl (2R)-3-methyl-2-[(8-nitroisoquinolin-5-yl)amino]butanoate
CID 133452991
N-(1-cyclopropylethyl)-5-methyl-3-nitropyridin-2-amine
CID 66280695
5-methyl-N-(5-methylhexan-2-yl)-3-nitropyridin-2-amine
CID 66278295
4-[(5-methyl-3-nitro-2-pyridinyl)amino]butan-2-ol
CID 66281150
2-[(5-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid
CID 66278043
5-[(5-methyl-3-nitro-2-pyridinyl)amino]pentan-2-ol
CID 107269289
2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethylurea
CID 79035548
N-(1-cyclopentylethyl)-5-methyl-3-nitropyridin-2-amine
CID 66278957
2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethanol
CID 65439508

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoate (CID 133452177) is tert-butyl (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoate is Cc1cnc(N[C@H](C(=O)OC(C)(C)C)C(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoate?
The InChIKey is PVOVAMDSACLHOC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-9(2)12(14(19)22-15(4,5)6)17-13-11(18(20)21)7-10(3)8-16-13/h7-9,12H,1-6H3,(H,16,17)/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoate?
tert-butyl (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoate has a molecular weight of 309.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoate is sourced from PubChem (CID 133452177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).