(2R,3S)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide

C22H26N2O3 — CID 99997019

IUPAC(2R,3S)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
SMILESCC[C@H](C)[C@H](C(=O)N[C@H](CO)c1ccccc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C22H26N2O3/c1-3-15(2)20(24-13-17-11-7-8-12-18(17)22(24)27)21(26)23-19(14-25)16-9-5-4-6-10-16/h4-12,15,19-20,25H,3,13-14H2,1-2H3,(H,23,26)/t15-,19+,20+/m0/s1
InChIKeyHTUOCHWIZUIUTC-CWFSZBLJSA-N
MW366.46 g/mol
LogP2.91
Rot. Bonds7

About (2R,3S)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide

(2R,3S)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide (PubChem CID 99997019) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (2R,3S)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide.

Molecular Properties

Compound Name(2R,3S)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
PubChem CID99997019
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(2R,3S)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
SMILESCC[C@H](C)[C@H](C(=O)N[C@H](CO)c1ccccc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C22H26N2O3/c1-3-15(2)20(24-13-17-11-7-8-12-18(17)22(24)27)21(26)23-19(14-25)16-9-5-4-6-10-16/h4-12,15,19-20,25H,3,13-14H2,1-2H3,(H,23,26)/t15-,19+,20+/m0/s1
InChIKeyHTUOCHWIZUIUTC-CWFSZBLJSA-N
XLogP2.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide?
The IUPAC name of (2R,3S)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide (CID 99997019) is (2R,3S)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide.
What is the SMILES notation for (2R,3S)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide?
The canonical SMILES for (2R,3S)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide is CC[C@H](C)[C@H](C(=O)N[C@H](CO)c1ccccc1)N1Cc2ccccc2C1=O.
What is the InChIKey of (2R,3S)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide?
The InChIKey is HTUOCHWIZUIUTC-CWFSZBLJSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-3-15(2)20(24-13-17-11-7-8-12-18(17)22(24)27)21(26)23-19(14-25)16-9-5-4-6-10-16/h4-12,15,19-20,25H,3,13-14H2,1-2H3,(H,23,26)/t15-,19+,20+/m0/s1.
What are the key properties of (2R,3S)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide?
(2R,3S)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide has a molecular weight of 366.46 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide is sourced from PubChem (CID 99997019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).