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

C13H18N2O — CID 94373290

IUPAC(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)pentan-1-one
SMILESCCC[C@H](N)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C13H18N2O/c1-2-5-12(14)13(16)15-8-10-6-3-4-7-11(10)9-15/h3-4,6-7,12H,2,5,8-9,14H2,1H3/t12-/m0/s1
InChIKeyRQEPTHMXEOUUOO-LBPRGKRZSA-N
MW218.30 g/mol
LogP1.66
Rot. Bonds3

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

(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)pentan-1-one (PubChem CID 94373290) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)pentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)pentan-1-one
PubChem CID94373290
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)pentan-1-one
SMILESCCC[C@H](N)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C13H18N2O/c1-2-5-12(14)13(16)15-8-10-6-3-4-7-11(10)9-15/h3-4,6-7,12H,2,5,8-9,14H2,1H3/t12-/m0/s1
InChIKeyRQEPTHMXEOUUOO-LBPRGKRZSA-N
XLogP1.66
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(1,3-dihydroisoindol-2-yl)-4-methoxybutan-1-one
CID 62476291
2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one
CID 61219541
(2S)-2-amino-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)pentan-1-one
CID 93342682
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)propan-1-one;hydrochloride
CID 91647686
(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)propan-1-one;hydrochloride
CID 91647685
2-amino-1-(4-phenylpiperazin-1-yl)pentan-1-one
CID 43650090
4-[(2S)-2-aminopentanoyl]piperazine-2,6-dione
CID 107569988
2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;hydrochloride
CID 119777884
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 62232341
(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 69186107
(2R)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one
CID 107570937
(2S)-2-amino-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-4-methylpentan-1-one
CID 119768955

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)pentan-1-one?
The IUPAC name of (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)pentan-1-one (CID 94373290) is (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)pentan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)pentan-1-one?
The canonical SMILES for (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)pentan-1-one is CCC[C@H](N)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)pentan-1-one?
The InChIKey is RQEPTHMXEOUUOO-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2O/c1-2-5-12(14)13(16)15-8-10-6-3-4-7-11(10)9-15/h3-4,6-7,12H,2,5,8-9,14H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)pentan-1-one?
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)pentan-1-one has a molecular weight of 218.30 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)pentan-1-one is sourced from PubChem (CID 94373290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).