tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate

C23H30N2O4 — CID 52877966

IUPACtert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
SMILESCC(C)Oc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H30N2O4/c1-16(2)28-19-13-11-18(12-14-19)24-21(26)20(15-17-9-7-6-8-10-17)25-22(27)29-23(3,4)5/h6-14,16,20H,15H2,1-5H3,(H,24,26)(H,25,27)/t20-/m0/s1
InChIKeyYTKZJSXAFIPRRR-FQEVSTJZSA-N
MW398.50 g/mol
LogP4.55
Rot. Bonds7

About tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate (PubChem CID 52877966) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
PubChem CID52877966
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Nametert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
SMILESCC(C)Oc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H30N2O4/c1-16(2)28-19-13-11-18(12-14-19)24-21(26)20(15-17-9-7-6-8-10-17)25-22(27)29-23(3,4)5/h6-14,16,20H,15H2,1-5H3,(H,24,26)(H,25,27)/t20-/m0/s1
InChIKeyYTKZJSXAFIPRRR-FQEVSTJZSA-N
XLogP4.55
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate (CID 52877966) is tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate is CC(C)Oc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate?
The InChIKey is YTKZJSXAFIPRRR-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-16(2)28-19-13-11-18(12-14-19)24-21(26)20(15-17-9-7-6-8-10-17)25-22(27)29-23(3,4)5/h6-14,16,20H,15H2,1-5H3,(H,24,26)(H,25,27)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate has a molecular weight of 398.50 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate is sourced from PubChem (CID 52877966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).