tert-butyl 4-[(3-amino-5-bromo-2-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C18H29BrN4O4 — CID 66905116

IUPACtert-butyl 4-[(3-amino-5-bromo-2-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)NC(CCNc1ncc(Br)cc1N)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29BrN4O4/c1-17(2,3)26-15(24)13(23-16(25)27-18(4,5)6)7-8-21-14-12(20)9-11(19)10-22-14/h9-10,13H,7-8,20H2,1-6H3,(H,21,22)(H,23,25)
InChIKeyKSEZJVYIHBENBV-UHFFFAOYSA-N
MW445.36 g/mol
LogP3.46
Rot. Bonds6

About tert-butyl 4-[(3-amino-5-bromo-2-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

tert-butyl 4-[(3-amino-5-bromo-2-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 66905116) has the molecular formula C18H29BrN4O4 and a molecular weight of 445.36 g/mol. Its IUPAC name is tert-butyl 4-[(3-amino-5-bromo-2-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[(3-amino-5-bromo-2-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID66905116
Molecular FormulaC18H29BrN4O4
Molecular Weight445.36 g/mol
Exact Mass444.14
IUPAC Nametert-butyl 4-[(3-amino-5-bromo-2-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)NC(CCNc1ncc(Br)cc1N)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29BrN4O4/c1-17(2,3)26-15(24)13(23-16(25)27-18(4,5)6)7-8-21-14-12(20)9-11(19)10-22-14/h9-10,13H,7-8,20H2,1-6H3,(H,21,22)(H,23,25)
InChIKeyKSEZJVYIHBENBV-UHFFFAOYSA-N
XLogP3.46
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[(3-amino-5-bromo-2-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]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

tert-butyl N-(3-amino-5-bromo-2-pyridinyl)carbamate
CID 66820532
(2S)-3-[(3-amino-5-bromo-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167472277
4-[(3-amino-5-bromo-2-pyridinyl)amino]butan-2-ol
CID 64926877
tert-butyl 4-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87440029
ditert-butyl 2-amino-2-[(3-amino-5-bromo-2-pyridinyl)amino]propanedioate
CID 174674303
methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166544611
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
tert-butyl (2S)-4-(2-aminopyrimidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 102115121
5-bromo-2-N-(3,3,3-trifluoropropyl)pyridine-2,3-diamine
CID 63225930
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pentanoate
CID 86625123
N-[2-[(3-amino-5-bromo-2-pyridinyl)amino]ethyl]methanesulfonamide
CID 61228086
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-amino-5-bromo-2-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of tert-butyl 4-[(3-amino-5-bromo-2-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 66905116) is tert-butyl 4-[(3-amino-5-bromo-2-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for tert-butyl 4-[(3-amino-5-bromo-2-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for tert-butyl 4-[(3-amino-5-bromo-2-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)NC(CCNc1ncc(Br)cc1N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(3-amino-5-bromo-2-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is KSEZJVYIHBENBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4O4/c1-17(2,3)26-15(24)13(23-16(25)27-18(4,5)6)7-8-21-14-12(20)9-11(19)10-22-14/h9-10,13H,7-8,20H2,1-6H3,(H,21,22)(H,23,25).
What are the key properties of tert-butyl 4-[(3-amino-5-bromo-2-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
tert-butyl 4-[(3-amino-5-bromo-2-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 445.36 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-amino-5-bromo-2-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 66905116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).