[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate

C22H27NO5 — CID 139815130

IUPAC[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
SMILESCC(C)(C)OC(=O)NC(c1ccccc1)C(O)CCOC(=O)c1ccccc1
InChIInChI=1S/C22H27NO5/c1-22(2,3)28-21(26)23-19(16-10-6-4-7-11-16)18(24)14-15-27-20(25)17-12-8-5-9-13-17/h4-13,18-19,24H,14-15H2,1-3H3,(H,23,26)
InChIKeyDVYSZLLZAKNRRY-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.86
Rot. Bonds7

About [3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate

[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate (PubChem CID 139815130) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is [3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate.

Molecular Properties

Compound Name[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
PubChem CID139815130
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
SMILESCC(C)(C)OC(=O)NC(c1ccccc1)C(O)CCOC(=O)c1ccccc1
InChIInChI=1S/C22H27NO5/c1-22(2,3)28-21(26)23-19(16-10-6-4-7-11-16)18(24)14-15-27-20(25)17-12-8-5-9-13-17/h4-13,18-19,24H,14-15H2,1-3H3,(H,23,26)
InChIKeyDVYSZLLZAKNRRY-UHFFFAOYSA-N
XLogP3.86
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzenesulfonate
CID 139815169
tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylhex-5-enyl]carbamate
CID 45073699
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
methyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56636219
tert-butyl N-[(1S,2S)-3-(benzenesulfonyl)-2-hydroxy-1-phenylpropyl]carbamate
CID 11069210
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512
(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 7010686
tert-butyl N-(2-fluoro-3-oxo-1,3-diphenylpropyl)carbamate
CID 135034070
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815176

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate?
The IUPAC name of [3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate (CID 139815130) is [3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate.
What is the SMILES notation for [3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate?
The canonical SMILES for [3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate is CC(C)(C)OC(=O)NC(c1ccccc1)C(O)CCOC(=O)c1ccccc1.
What is the InChIKey of [3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate?
The InChIKey is DVYSZLLZAKNRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-22(2,3)28-21(26)23-19(16-10-6-4-7-11-16)18(24)14-15-27-20(25)17-12-8-5-9-13-17/h4-13,18-19,24H,14-15H2,1-3H3,(H,23,26).
What are the key properties of [3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate?
[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate has a molecular weight of 385.46 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate is sourced from PubChem (CID 139815130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).