(2S,3R)-2-amino-3-methyl-1-(5-methyl-1,3-dihydroisoindol-2-yl)pentan-1-one

C15H22N2O — CID 44560596

IUPAC(2S,3R)-2-amino-3-methyl-1-(5-methyl-1,3-dihydroisoindol-2-yl)pentan-1-one
SMILESCC[C@@H](C)[C@H](N)C(=O)N1Cc2ccc(C)cc2C1
InChIInChI=1S/C15H22N2O/c1-4-11(3)14(16)15(18)17-8-12-6-5-10(2)7-13(12)9-17/h5-7,11,14H,4,8-9,16H2,1-3H3/t11-,14+/m1/s1
InChIKeyRMXOOIQDPYAURR-RISCZKNCSA-N
MW246.35 g/mol
LogP2.21
Rot. Bonds3

About (2S,3R)-2-amino-3-methyl-1-(5-methyl-1,3-dihydroisoindol-2-yl)pentan-1-one

(2S,3R)-2-amino-3-methyl-1-(5-methyl-1,3-dihydroisoindol-2-yl)pentan-1-one (PubChem CID 44560596) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-methyl-1-(5-methyl-1,3-dihydroisoindol-2-yl)pentan-1-one.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-methyl-1-(5-methyl-1,3-dihydroisoindol-2-yl)pentan-1-one
PubChem CID44560596
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name(2S,3R)-2-amino-3-methyl-1-(5-methyl-1,3-dihydroisoindol-2-yl)pentan-1-one
SMILESCC[C@@H](C)[C@H](N)C(=O)N1Cc2ccc(C)cc2C1
InChIInChI=1S/C15H22N2O/c1-4-11(3)14(16)15(18)17-8-12-6-5-10(2)7-13(12)9-17/h5-7,11,14H,4,8-9,16H2,1-3H3/t11-,14+/m1/s1
InChIKeyRMXOOIQDPYAURR-RISCZKNCSA-N
XLogP2.21
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-methyl-1-(5-methyl-1,3-dihydroisoindol-2-yl)pentan-1-one?
The IUPAC name of (2S,3R)-2-amino-3-methyl-1-(5-methyl-1,3-dihydroisoindol-2-yl)pentan-1-one (CID 44560596) is (2S,3R)-2-amino-3-methyl-1-(5-methyl-1,3-dihydroisoindol-2-yl)pentan-1-one.
What is the SMILES notation for (2S,3R)-2-amino-3-methyl-1-(5-methyl-1,3-dihydroisoindol-2-yl)pentan-1-one?
The canonical SMILES for (2S,3R)-2-amino-3-methyl-1-(5-methyl-1,3-dihydroisoindol-2-yl)pentan-1-one is CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccc(C)cc2C1.
What is the InChIKey of (2S,3R)-2-amino-3-methyl-1-(5-methyl-1,3-dihydroisoindol-2-yl)pentan-1-one?
The InChIKey is RMXOOIQDPYAURR-RISCZKNCSA-N. The full InChI is InChI=1S/C15H22N2O/c1-4-11(3)14(16)15(18)17-8-12-6-5-10(2)7-13(12)9-17/h5-7,11,14H,4,8-9,16H2,1-3H3/t11-,14+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-methyl-1-(5-methyl-1,3-dihydroisoindol-2-yl)pentan-1-one?
(2S,3R)-2-amino-3-methyl-1-(5-methyl-1,3-dihydroisoindol-2-yl)pentan-1-one has a molecular weight of 246.35 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-methyl-1-(5-methyl-1,3-dihydroisoindol-2-yl)pentan-1-one is sourced from PubChem (CID 44560596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).