(2R)-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanamide

C21H31NO3 — CID 110204106

IUPAC(2R)-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanamide
SMILESCC[C@@H](C)[C@@H](CO)NC(=O)[C@H](C)c1ccc(C[C@@H]2CCCC2=O)cc1
InChIInChI=1S/C21H31NO3/c1-4-14(2)19(13-23)22-21(25)15(3)17-10-8-16(9-11-17)12-18-6-5-7-20(18)24/h8-11,14-15,18-19,23H,4-7,12-13H2,1-3H3,(H,22,25)/t14-,15-,18+,19-/m1/s1
InChIKeyOOAVSDAXYRTROM-VVWQDTPRSA-N
MW345.48 g/mol
LogP3.22
Rot. Bonds8

About (2R)-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanamide

(2R)-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanamide (PubChem CID 110204106) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is (2R)-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanamide
PubChem CID110204106
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name(2R)-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanamide
SMILESCC[C@@H](C)[C@@H](CO)NC(=O)[C@H](C)c1ccc(C[C@@H]2CCCC2=O)cc1
InChIInChI=1S/C21H31NO3/c1-4-14(2)19(13-23)22-21(25)15(3)17-10-8-16(9-11-17)12-18-6-5-7-20(18)24/h8-11,14-15,18-19,23H,4-7,12-13H2,1-3H3,(H,22,25)/t14-,15-,18+,19-/m1/s1
InChIKeyOOAVSDAXYRTROM-VVWQDTPRSA-N
XLogP3.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanamide?
The IUPAC name of (2R)-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanamide (CID 110204106) is (2R)-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanamide.
What is the SMILES notation for (2R)-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanamide?
The canonical SMILES for (2R)-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanamide is CC[C@@H](C)[C@@H](CO)NC(=O)[C@H](C)c1ccc(C[C@@H]2CCCC2=O)cc1.
What is the InChIKey of (2R)-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanamide?
The InChIKey is OOAVSDAXYRTROM-VVWQDTPRSA-N. The full InChI is InChI=1S/C21H31NO3/c1-4-14(2)19(13-23)22-21(25)15(3)17-10-8-16(9-11-17)12-18-6-5-7-20(18)24/h8-11,14-15,18-19,23H,4-7,12-13H2,1-3H3,(H,22,25)/t14-,15-,18+,19-/m1/s1.
What are the key properties of (2R)-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanamide?
(2R)-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanamide has a molecular weight of 345.48 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[4-[[(1S)-2-oxocyclopentyl]methyl]phenyl]propanamide is sourced from PubChem (CID 110204106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).