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

C18H28N2O — CID 44560549

IUPAC(2S,3S)-2-amino-1-(5-tert-butyl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(C(C)(C)C)cc2C1
InChIInChI=1S/C18H28N2O/c1-6-12(2)16(19)17(21)20-10-13-7-8-15(18(3,4)5)9-14(13)11-20/h7-9,12,16H,6,10-11,19H2,1-5H3/t12-,16-/m0/s1
InChIKeyMGEZDMVLBCQNTJ-LRDDRELGSA-N
MW288.44 g/mol
LogP3.20
Rot. Bonds3

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

(2S,3S)-2-amino-1-(5-tert-butyl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one (PubChem CID 44560549) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is (2S,3S)-2-amino-1-(5-tert-butyl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-1-(5-tert-butyl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one
PubChem CID44560549
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name(2S,3S)-2-amino-1-(5-tert-butyl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(C(C)(C)C)cc2C1
InChIInChI=1S/C18H28N2O/c1-6-12(2)16(19)17(21)20-10-13-7-8-15(18(3,4)5)9-14(13)11-20/h7-9,12,16H,6,10-11,19H2,1-5H3/t12-,16-/m0/s1
InChIKeyMGEZDMVLBCQNTJ-LRDDRELGSA-N
XLogP3.20
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.20
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-tert-butyl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one?
The IUPAC name of (2S,3S)-2-amino-1-(5-tert-butyl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one (CID 44560549) is (2S,3S)-2-amino-1-(5-tert-butyl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-1-(5-tert-butyl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one?
The canonical SMILES for (2S,3S)-2-amino-1-(5-tert-butyl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one is CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(C(C)(C)C)cc2C1.
What is the InChIKey of (2S,3S)-2-amino-1-(5-tert-butyl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one?
The InChIKey is MGEZDMVLBCQNTJ-LRDDRELGSA-N. The full InChI is InChI=1S/C18H28N2O/c1-6-12(2)16(19)17(21)20-10-13-7-8-15(18(3,4)5)9-14(13)11-20/h7-9,12,16H,6,10-11,19H2,1-5H3/t12-,16-/m0/s1.
What are the key properties of (2S,3S)-2-amino-1-(5-tert-butyl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one?
(2S,3S)-2-amino-1-(5-tert-butyl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one has a molecular weight of 288.44 g/mol, XLogP of 3.20, 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-tert-butyl-1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one is sourced from PubChem (CID 44560549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).