(2S)-3-(6-amino-8-bromopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C13H17BrN6O4 — CID 90791246

IUPAC(2S)-3-(6-amino-8-bromopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cn1c(Br)nc2c(N)ncnc21)C(=O)O
InChIInChI=1S/C13H17BrN6O4/c1-13(2,3)24-12(23)18-6(10(21)22)4-20-9-7(19-11(20)14)8(15)16-5-17-9/h5-6H,4H2,1-3H3,(H,18,23)(H,21,22)(H2,15,16,17)/t6-/m0/s1
InChIKeyNLDQBXHQCYYIKR-LURJTMIESA-N
MW401.22 g/mol
LogP1.15
Rot. Bonds4

About (2S)-3-(6-amino-8-bromopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(6-amino-8-bromopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 90791246) has the molecular formula C13H17BrN6O4 and a molecular weight of 401.22 g/mol. Its IUPAC name is (2S)-3-(6-amino-8-bromopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(6-amino-8-bromopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID90791246
Molecular FormulaC13H17BrN6O4
Molecular Weight401.22 g/mol
Exact Mass400.05
IUPAC Name(2S)-3-(6-amino-8-bromopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cn1c(Br)nc2c(N)ncnc21)C(=O)O
InChIInChI=1S/C13H17BrN6O4/c1-13(2,3)24-12(23)18-6(10(21)22)4-20-9-7(19-11(20)14)8(15)16-5-17-9/h5-6H,4H2,1-3H3,(H,18,23)(H,21,22)(H2,15,16,17)/t6-/m0/s1
InChIKeyNLDQBXHQCYYIKR-LURJTMIESA-N
XLogP1.15
TPSA145.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-3-(6-amino-8-bromopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid 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

cyclopentyl 2-acetamido-3-(6-amino-8-bromopurin-9-yl)propanoate
CID 59186889
cyclopentyl (2S)-3-[3-(6-amino-8-bromopurin-9-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68700655
8-bromo-9-propylpurin-6-amine
CID 11849871
(2S)-3-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11809402
4-(6-amino-8-bromopurin-9-yl)butyl acetate
CID 91623007
benzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11236024
3-(4,5-dimethylimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165495504
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165495511
2-acetamido-3-(6-aminopurin-9-yl)propanoic acid
CID 64580913
(2S)-3-[(3-amino-5-bromo-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167472277
tert-butyl N-[(2S)-1-(4-amino-6-bromo-5-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate
CID 121299001
8-bromo-9-butylpurin-6-amine
CID 11608719

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(6-amino-8-bromopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(6-amino-8-bromopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 90791246) is (2S)-3-(6-amino-8-bromopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(6-amino-8-bromopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(6-amino-8-bromopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cn1c(Br)nc2c(N)ncnc21)C(=O)O.
What is the InChIKey of (2S)-3-(6-amino-8-bromopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is NLDQBXHQCYYIKR-LURJTMIESA-N. The full InChI is InChI=1S/C13H17BrN6O4/c1-13(2,3)24-12(23)18-6(10(21)22)4-20-9-7(19-11(20)14)8(15)16-5-17-9/h5-6H,4H2,1-3H3,(H,18,23)(H,21,22)(H2,15,16,17)/t6-/m0/s1.
What are the key properties of (2S)-3-(6-amino-8-bromopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(6-amino-8-bromopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 401.22 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(6-amino-8-bromopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 90791246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).