(2R)-2-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C16H24BrN3O4 — CID 118511762

IUPAC(2R)-2-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)[C@](NC(=O)OC(C)(C)C)(C(=O)O)[C@H](C)c1ncc(Br)cn1
InChIInChI=1S/C16H24BrN3O4/c1-9(2)16(13(21)22,20-14(23)24-15(4,5)6)10(3)12-18-7-11(17)8-19-12/h7-10H,1-6H3,(H,20,23)(H,21,22)/t10-,16-/m1/s1
InChIKeyLQZIFJTZSYAMIY-QLJPJBMISA-N
MW402.29 g/mol
LogP3.35
Rot. Bonds5

About (2R)-2-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2R)-2-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 118511762) has the molecular formula C16H24BrN3O4 and a molecular weight of 402.29 g/mol. Its IUPAC name is (2R)-2-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID118511762
Molecular FormulaC16H24BrN3O4
Molecular Weight402.29 g/mol
Exact Mass401.10
IUPAC Name(2R)-2-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)[C@](NC(=O)OC(C)(C)C)(C(=O)O)[C@H](C)c1ncc(Br)cn1
InChIInChI=1S/C16H24BrN3O4/c1-9(2)16(13(21)22,20-14(23)24-15(4,5)6)10(3)12-18-7-11(17)8-19-12/h7-10H,1-6H3,(H,20,23)(H,21,22)/t10-,16-/m1/s1
InChIKeyLQZIFJTZSYAMIY-QLJPJBMISA-N
XLogP3.35
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Related Compounds

tert-butyl N-[1-(5-bromopyrimidin-2-yl)propan-2-yl]carbamate
CID 172851620
tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate
CID 115619288
(2S)-3-[(3-amino-5-bromo-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167472277
tert-butyl N-[1-[(5-bromo-3-methyl-2-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 123323558
(2R)-2-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 57066489
tert-butyl N-[(5-bromo-2-pyridinyl)amino]carbamate
CID 90190519
(3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103840504
tert-butyl N-[(3,5-dibromo-2-pyridinyl)methylamino]carbamate
CID 107237371
tert-butyl N-(3-amino-5-bromo-2-pyridinyl)carbamate
CID 66820532
tert-butyl N-[1-[(5-bromo-2-pyridinyl)oxy]-3-methylbutan-2-yl]carbamate
CID 175742159
tert-butyl N-[3-(5-bromo-2-pyridinyl)-3-hydroxypropyl]carbamate
CID 86713197
tert-butyl 5-bromo-3-(tert-butylcarbamoyloxy)pyridine-2-carboxylate
CID 175134235

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2R)-2-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 118511762) is (2R)-2-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2R)-2-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2R)-2-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)[C@](NC(=O)OC(C)(C)C)(C(=O)O)[C@H](C)c1ncc(Br)cn1.
What is the InChIKey of (2R)-2-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is LQZIFJTZSYAMIY-QLJPJBMISA-N. The full InChI is InChI=1S/C16H24BrN3O4/c1-9(2)16(13(21)22,20-14(23)24-15(4,5)6)10(3)12-18-7-11(17)8-19-12/h7-10H,1-6H3,(H,20,23)(H,21,22)/t10-,16-/m1/s1.
What are the key properties of (2R)-2-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2R)-2-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 402.29 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1-(5-bromopyrimidin-2-yl)ethyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 118511762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).