(2S)-N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-2-hydroxypropanamide

C21H30ClNO4 — CID 157118808

IUPAC(2S)-N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)N[C@@H](C(=O)Cc1ccc(C(C)(C)C)c(Cl)c1)C1CCOCC1
InChIInChI=1S/C21H30ClNO4/c1-13(24)20(26)23-19(15-7-9-27-10-8-15)18(25)12-14-5-6-16(17(22)11-14)21(2,3)4/h5-6,11,13,15,19,24H,7-10,12H2,1-4H3,(H,23,26)/t13-,19+/m0/s1
InChIKeyAHSIQOSZTFQHNC-ORAYPTAESA-N
MW395.93 g/mol
LogP3.04
Rot. Bonds6

About (2S)-N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-2-hydroxypropanamide

(2S)-N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-2-hydroxypropanamide (PubChem CID 157118808) has the molecular formula C21H30ClNO4 and a molecular weight of 395.93 g/mol. Its IUPAC name is (2S)-N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-2-hydroxypropanamide
PubChem CID157118808
Molecular FormulaC21H30ClNO4
Molecular Weight395.93 g/mol
Exact Mass395.19
IUPAC Name(2S)-N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)N[C@@H](C(=O)Cc1ccc(C(C)(C)C)c(Cl)c1)C1CCOCC1
InChIInChI=1S/C21H30ClNO4/c1-13(24)20(26)23-19(15-7-9-27-10-8-15)18(25)12-14-5-6-16(17(22)11-14)21(2,3)4/h5-6,11,13,15,19,24H,7-10,12H2,1-4H3,(H,23,26)/t13-,19+/m0/s1
InChIKeyAHSIQOSZTFQHNC-ORAYPTAESA-N
XLogP3.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-2-hydroxypropanamide?
The IUPAC name of (2S)-N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-2-hydroxypropanamide (CID 157118808) is (2S)-N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-2-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-2-hydroxypropanamide?
The canonical SMILES for (2S)-N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-2-hydroxypropanamide is C[C@H](O)C(=O)N[C@@H](C(=O)Cc1ccc(C(C)(C)C)c(Cl)c1)C1CCOCC1.
What is the InChIKey of (2S)-N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-2-hydroxypropanamide?
The InChIKey is AHSIQOSZTFQHNC-ORAYPTAESA-N. The full InChI is InChI=1S/C21H30ClNO4/c1-13(24)20(26)23-19(15-7-9-27-10-8-15)18(25)12-14-5-6-16(17(22)11-14)21(2,3)4/h5-6,11,13,15,19,24H,7-10,12H2,1-4H3,(H,23,26)/t13-,19+/m0/s1.
What are the key properties of (2S)-N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-2-hydroxypropanamide?
(2S)-N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-2-hydroxypropanamide has a molecular weight of 395.93 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-2-hydroxypropanamide is sourced from PubChem (CID 157118808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).