(2S,3S)-2-amino-1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one

C14H19BrN2O — CID 44560551

IUPAC(2S,3S)-2-amino-1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(Br)cc2C1
InChIInChI=1S/C14H19BrN2O/c1-3-9(2)13(16)14(18)17-7-10-4-5-12(15)6-11(10)8-17/h4-6,9,13H,3,7-8,16H2,1-2H3/t9-,13-/m0/s1
InChIKeyZENPUNDWTANFFC-ZANVPECISA-N
MW311.22 g/mol
LogP2.66
Rot. Bonds3

About (2S,3S)-2-amino-1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one

(2S,3S)-2-amino-1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one (PubChem CID 44560551) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is (2S,3S)-2-amino-1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one
PubChem CID44560551
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name(2S,3S)-2-amino-1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(Br)cc2C1
InChIInChI=1S/C14H19BrN2O/c1-3-9(2)13(16)14(18)17-7-10-4-5-12(15)6-11(10)8-17/h4-6,9,13H,3,7-8,16H2,1-2H3/t9-,13-/m0/s1
InChIKeyZENPUNDWTANFFC-ZANVPECISA-N
XLogP2.66
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one?
The IUPAC name of (2S,3S)-2-amino-1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one (CID 44560551) is (2S,3S)-2-amino-1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one?
The canonical SMILES for (2S,3S)-2-amino-1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one is CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(Br)cc2C1.
What is the InChIKey of (2S,3S)-2-amino-1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one?
The InChIKey is ZENPUNDWTANFFC-ZANVPECISA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-3-9(2)13(16)14(18)17-7-10-4-5-12(15)6-11(10)8-17/h4-6,9,13H,3,7-8,16H2,1-2H3/t9-,13-/m0/s1.
What are the key properties of (2S,3S)-2-amino-1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one?
(2S,3S)-2-amino-1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one has a molecular weight of 311.22 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one is sourced from PubChem (CID 44560551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).