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

C22H27NO5 — CID 139815176

IUPAC[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)COC(=O)c1ccccc1
InChIInChI=1S/C22H27NO5/c1-22(2,3)28-21(26)23-18(14-16-10-6-4-7-11-16)19(24)15-27-20(25)17-12-8-5-9-13-17/h4-13,18-19,24H,14-15H2,1-3H3,(H,23,26)
InChIKeyRAMAJMLHAWQECQ-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.34
Rot. Bonds7

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

[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate (PubChem CID 139815176) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is [2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate.

Molecular Properties

Compound Name[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
PubChem CID139815176
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)COC(=O)c1ccccc1
InChIInChI=1S/C22H27NO5/c1-22(2,3)28-21(26)23-18(14-16-10-6-4-7-11-16)19(24)15-27-20(25)17-12-8-5-9-13-17/h4-13,18-19,24H,14-15H2,1-3H3,(H,23,26)
InChIKeyRAMAJMLHAWQECQ-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] methanesulfonate
CID 139887294
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
tert-butyl N-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126
tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylbutan-2-ylamino)-1-phenylbutan-2-yl]carbamate
CID 69429687
tert-butyl N-[(2S,3R)-4-cyano-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 68888451
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate
CID 142012207
tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate
CID 5327517
tert-butyl N-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]carbamate
CID 86755418

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate?
The IUPAC name of [2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate (CID 139815176) is [2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate.
What is the SMILES notation for [2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate?
The canonical SMILES for [2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)COC(=O)c1ccccc1.
What is the InChIKey of [2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate?
The InChIKey is RAMAJMLHAWQECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-22(2,3)28-21(26)23-18(14-16-10-6-4-7-11-16)19(24)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 [2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate?
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate has a molecular weight of 385.46 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate is sourced from PubChem (CID 139815176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).