(2S)-3-[(3-amino-5-bromo-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C13H18BrN3O5 — CID 167472277

IUPAC(2S)-3-[(3-amino-5-bromo-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](COc1ncc(Br)cc1N)C(=O)O
InChIInChI=1S/C13H18BrN3O5/c1-13(2,3)22-12(20)17-9(11(18)19)6-21-10-8(15)4-7(14)5-16-10/h4-5,9H,6,15H2,1-3H3,(H,17,20)(H,18,19)/t9-/m0/s1
InChIKeyYJOALXJHIAPHOC-VIFPVBQESA-N
MW376.21 g/mol
LogP1.78
Rot. Bonds5

About (2S)-3-[(3-amino-5-bromo-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[(3-amino-5-bromo-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 167472277) has the molecular formula C13H18BrN3O5 and a molecular weight of 376.21 g/mol. Its IUPAC name is (2S)-3-[(3-amino-5-bromo-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(3-amino-5-bromo-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID167472277
Molecular FormulaC13H18BrN3O5
Molecular Weight376.21 g/mol
Exact Mass375.04
IUPAC Name(2S)-3-[(3-amino-5-bromo-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](COc1ncc(Br)cc1N)C(=O)O
InChIInChI=1S/C13H18BrN3O5/c1-13(2,3)22-12(20)17-9(11(18)19)6-21-10-8(15)4-7(14)5-16-10/h4-5,9H,6,15H2,1-3H3,(H,17,20)(H,18,19)/t9-/m0/s1
InChIKeyYJOALXJHIAPHOC-VIFPVBQESA-N
XLogP1.78
TPSA123.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[(3-amino-5-bromo-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(3-amino-5-bromo-2-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 66905116
(2S)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076752
tert-butyl N-(3-amino-5-bromo-2-pyridinyl)carbamate
CID 66820532
(2S)-3-(2-amino-6-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076750
methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166544611
tert-butyl N-[2-[(3-amino-5-bromo-2-pyridinyl)oxy]ethyl]-N-propan-2-ylcarbamate
CID 146211547
3-(2-amino-5-cyclopropylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 123304231
(2R)-3-(4-amino-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170973552
3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155145120
(2R)-3-(4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58736947
(2R)-4-(4-amino-3,5-dibromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 20871696
(3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103840504

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3-amino-5-bromo-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[(3-amino-5-bromo-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 167472277) is (2S)-3-[(3-amino-5-bromo-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[(3-amino-5-bromo-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[(3-amino-5-bromo-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](COc1ncc(Br)cc1N)C(=O)O.
What is the InChIKey of (2S)-3-[(3-amino-5-bromo-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is YJOALXJHIAPHOC-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18BrN3O5/c1-13(2,3)22-12(20)17-9(11(18)19)6-21-10-8(15)4-7(14)5-16-10/h4-5,9H,6,15H2,1-3H3,(H,17,20)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-3-[(3-amino-5-bromo-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[(3-amino-5-bromo-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 376.21 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3-amino-5-bromo-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 167472277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).