benzhydryl (2R)-4-(4-acetylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C30H33NO6 — CID 22817355

IUPACbenzhydryl (2R)-4-(4-acetylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(=O)c1ccc(OCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H33NO6/c1-21(32)22-15-17-25(18-16-22)35-20-19-26(31-29(34)37-30(2,3)4)28(33)36-27(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,26-27H,19-20H2,1-4H3,(H,31,34)/t26-/m1/s1
InChIKeyMLYNIRPELNAOKG-AREMUKBSSA-N
MW503.60 g/mol
LogP5.88
Rot. Bonds10

About benzhydryl (2R)-4-(4-acetylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

benzhydryl (2R)-4-(4-acetylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 22817355) has the molecular formula C30H33NO6 and a molecular weight of 503.60 g/mol. Its IUPAC name is benzhydryl (2R)-4-(4-acetylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namebenzhydryl (2R)-4-(4-acetylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID22817355
Molecular FormulaC30H33NO6
Molecular Weight503.60 g/mol
Exact Mass503.23
IUPAC Namebenzhydryl (2R)-4-(4-acetylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(=O)c1ccc(OCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H33NO6/c1-21(32)22-15-17-25(18-16-22)35-20-19-26(31-29(34)37-30(2,3)4)28(33)36-27(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,26-27H,19-20H2,1-4H3,(H,31,34)/t26-/m1/s1
InChIKeyMLYNIRPELNAOKG-AREMUKBSSA-N
XLogP5.88
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzhydryl (2R)-4-(4-acetylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

2-[4-[(3R)-4-benzhydryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutoxy]phenyl]-2-oxoacetic acid
CID 13066467
benzhydryl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54244350
benzhydryl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14560579
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenoxypentanoic acid
CID 10086647
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate
CID 138524303
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenoxy]butanoate
CID 59750553
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate
CID 71249235
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139211232

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R)-4-(4-acetylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of benzhydryl (2R)-4-(4-acetylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 22817355) is benzhydryl (2R)-4-(4-acetylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for benzhydryl (2R)-4-(4-acetylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for benzhydryl (2R)-4-(4-acetylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(=O)c1ccc(OCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzhydryl (2R)-4-(4-acetylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is MLYNIRPELNAOKG-AREMUKBSSA-N. The full InChI is InChI=1S/C30H33NO6/c1-21(32)22-15-17-25(18-16-22)35-20-19-26(31-29(34)37-30(2,3)4)28(33)36-27(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,26-27H,19-20H2,1-4H3,(H,31,34)/t26-/m1/s1.
What are the key properties of benzhydryl (2R)-4-(4-acetylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
benzhydryl (2R)-4-(4-acetylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 503.60 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R)-4-(4-acetylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 22817355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).