propan-2-yl (2R)-2-[[(1S)-1-[4-(phenoxymethyl)phenyl]ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate

C24H28N4O5 — CID 154659591

IUPACpropan-2-yl (2R)-2-[[(1S)-1-[4-(phenoxymethyl)phenyl]ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate
SMILESCC(C)OC(=O)[C@@H](Cn1cncn1)OC(=O)N[C@@H](C)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C24H28N4O5/c1-17(2)32-23(29)22(13-28-16-25-15-26-28)33-24(30)27-18(3)20-11-9-19(10-12-20)14-31-21-7-5-4-6-8-21/h4-12,15-18,22H,13-14H2,1-3H3,(H,27,30)/t18-,22+/m0/s1
InChIKeyKKSWUCFOWXJNLC-PGRDOPGGSA-N
MW452.51 g/mol
LogP3.66
Rot. Bonds10

About propan-2-yl (2R)-2-[[(1S)-1-[4-(phenoxymethyl)phenyl]ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate

propan-2-yl (2R)-2-[[(1S)-1-[4-(phenoxymethyl)phenyl]ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate (PubChem CID 154659591) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[(1S)-1-[4-(phenoxymethyl)phenyl]ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-[[(1S)-1-[4-(phenoxymethyl)phenyl]ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate
PubChem CID154659591
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Namepropan-2-yl (2R)-2-[[(1S)-1-[4-(phenoxymethyl)phenyl]ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate
SMILESCC(C)OC(=O)[C@@H](Cn1cncn1)OC(=O)N[C@@H](C)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C24H28N4O5/c1-17(2)32-23(29)22(13-28-16-25-15-26-28)33-24(30)27-18(3)20-11-9-19(10-12-20)14-31-21-7-5-4-6-8-21/h4-12,15-18,22H,13-14H2,1-3H3,(H,27,30)/t18-,22+/m0/s1
InChIKeyKKSWUCFOWXJNLC-PGRDOPGGSA-N
XLogP3.66
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-phenoxy-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]propanamide
CID 90651126
4-(phenoxymethyl)-N-(1-phenylethyl)benzamide
CID 112759831
2-phenylmethoxy-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 135104972
2-(phenylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoic acid
CID 175889219
methyl 2-(phenylmethoxycarbonylamino)-4-(1,2,4-triazol-1-yl)butanoate
CID 135375250
propan-2-yl 4-(phenoxymethyl)benzoate
CID 55357147
4-(phenoxymethyl)-N-[(1R)-1-pyridin-3-ylethyl]benzamide
CID 39952477
2-(4-phenoxyphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 134011978
1-[4-(4-phenylmethoxyphenyl)butyl]-1,2,4-triazole
CID 22009834
(2R)-2-phenyl-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide
CID 99855935
benzyl N-[(2S)-3-methyl-1-oxo-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]butan-2-yl]carbamate
CID 55938687
3-(1,2,4-triazol-1-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propanamide
CID 51078073

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[(1S)-1-[4-(phenoxymethyl)phenyl]ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate?
The IUPAC name of propan-2-yl (2R)-2-[[(1S)-1-[4-(phenoxymethyl)phenyl]ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate (CID 154659591) is propan-2-yl (2R)-2-[[(1S)-1-[4-(phenoxymethyl)phenyl]ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate.
What is the SMILES notation for propan-2-yl (2R)-2-[[(1S)-1-[4-(phenoxymethyl)phenyl]ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate?
The canonical SMILES for propan-2-yl (2R)-2-[[(1S)-1-[4-(phenoxymethyl)phenyl]ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate is CC(C)OC(=O)[C@@H](Cn1cncn1)OC(=O)N[C@@H](C)c1ccc(COc2ccccc2)cc1.
What is the InChIKey of propan-2-yl (2R)-2-[[(1S)-1-[4-(phenoxymethyl)phenyl]ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate?
The InChIKey is KKSWUCFOWXJNLC-PGRDOPGGSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-17(2)32-23(29)22(13-28-16-25-15-26-28)33-24(30)27-18(3)20-11-9-19(10-12-20)14-31-21-7-5-4-6-8-21/h4-12,15-18,22H,13-14H2,1-3H3,(H,27,30)/t18-,22+/m0/s1.
What are the key properties of propan-2-yl (2R)-2-[[(1S)-1-[4-(phenoxymethyl)phenyl]ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate?
propan-2-yl (2R)-2-[[(1S)-1-[4-(phenoxymethyl)phenyl]ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate has a molecular weight of 452.51 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-[[(1S)-1-[4-(phenoxymethyl)phenyl]ethyl]carbamoyloxy]-3-(1,2,4-triazol-1-yl)propanoate is sourced from PubChem (CID 154659591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).