ditert-butyl 2-amino-2-[(3-amino-5-bromo-2-pyridinyl)amino]propanedioate

C16H25BrN4O4 — CID 174674303

IUPACditert-butyl 2-amino-2-[(3-amino-5-bromo-2-pyridinyl)amino]propanedioate
SMILESCC(C)(C)OC(=O)C(N)(Nc1ncc(Br)cc1N)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25BrN4O4/c1-14(2,3)24-12(22)16(19,13(23)25-15(4,5)6)21-11-10(18)7-9(17)8-20-11/h7-8H,18-19H2,1-6H3,(H,20,21)
InChIKeyCCZNSZJORXGIIN-UHFFFAOYSA-N
MW417.30 g/mol
LogP2.18
Rot. Bonds4

About ditert-butyl 2-amino-2-[(3-amino-5-bromo-2-pyridinyl)amino]propanedioate

ditert-butyl 2-amino-2-[(3-amino-5-bromo-2-pyridinyl)amino]propanedioate (PubChem CID 174674303) has the molecular formula C16H25BrN4O4 and a molecular weight of 417.30 g/mol. Its IUPAC name is ditert-butyl 2-amino-2-[(3-amino-5-bromo-2-pyridinyl)amino]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-amino-2-[(3-amino-5-bromo-2-pyridinyl)amino]propanedioate
PubChem CID174674303
Molecular FormulaC16H25BrN4O4
Molecular Weight417.30 g/mol
Exact Mass416.11
IUPAC Nameditert-butyl 2-amino-2-[(3-amino-5-bromo-2-pyridinyl)amino]propanedioate
SMILESCC(C)(C)OC(=O)C(N)(Nc1ncc(Br)cc1N)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25BrN4O4/c1-14(2,3)24-12(22)16(19,13(23)25-15(4,5)6)21-11-10(18)7-9(17)8-20-11/h7-8H,18-19H2,1-6H3,(H,20,21)
InChIKeyCCZNSZJORXGIIN-UHFFFAOYSA-N
XLogP2.18
TPSA129.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ditert-butyl 2-amino-2-[(3-amino-5-bromo-2-pyridinyl)amino]propanedioate 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

tert-butyl N-(3-amino-5-bromo-2-pyridinyl)carbamate
CID 66820532
3-[(3-amino-5-bromo-2-pyridinyl)amino]-3-methylbutanamide
CID 106095644
5-bromo-2-N-(2-methylbutan-2-yl)pyridine-2,3-diamine
CID 61229242
tert-butyl 4-[(3-amino-5-bromo-2-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 66905116
2-[(3-amino-5-bromo-2-pyridinyl)amino]-N-tert-butylacetamide
CID 113293132
3-[[(3-amino-5-bromo-2-pyridinyl)amino]methyl]pentan-3-ol
CID 65102801
5-bromo-2-hydrazinylpyridin-3-amine
CID 139593186
5-bromo-2-N-(2,2-dimethylbutyl)pyridine-2,3-diamine
CID 103460153
(2S)-3-[(3-amino-5-bromo-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167472277
tert-butyl 3-amino-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 159373493
4-[(3-amino-5-bromo-2-pyridinyl)amino]butan-2-ol
CID 64926877
tert-butyl N-[2-[(3-amino-5-bromo-2-pyridinyl)oxy]ethyl]-N-propan-2-ylcarbamate
CID 146211547

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-amino-2-[(3-amino-5-bromo-2-pyridinyl)amino]propanedioate?
The IUPAC name of ditert-butyl 2-amino-2-[(3-amino-5-bromo-2-pyridinyl)amino]propanedioate (CID 174674303) is ditert-butyl 2-amino-2-[(3-amino-5-bromo-2-pyridinyl)amino]propanedioate.
What is the SMILES notation for ditert-butyl 2-amino-2-[(3-amino-5-bromo-2-pyridinyl)amino]propanedioate?
The canonical SMILES for ditert-butyl 2-amino-2-[(3-amino-5-bromo-2-pyridinyl)amino]propanedioate is CC(C)(C)OC(=O)C(N)(Nc1ncc(Br)cc1N)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-amino-2-[(3-amino-5-bromo-2-pyridinyl)amino]propanedioate?
The InChIKey is CCZNSZJORXGIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN4O4/c1-14(2,3)24-12(22)16(19,13(23)25-15(4,5)6)21-11-10(18)7-9(17)8-20-11/h7-8H,18-19H2,1-6H3,(H,20,21).
What are the key properties of ditert-butyl 2-amino-2-[(3-amino-5-bromo-2-pyridinyl)amino]propanedioate?
ditert-butyl 2-amino-2-[(3-amino-5-bromo-2-pyridinyl)amino]propanedioate has a molecular weight of 417.30 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-amino-2-[(3-amino-5-bromo-2-pyridinyl)amino]propanedioate is sourced from PubChem (CID 174674303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).