benzyl N-[(2R)-1-hydroxy-3-methyl-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate

C26H29NO4 — CID 11750488

IUPACbenzyl N-[(2R)-1-hydroxy-3-methyl-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
SMILESCC(C)[C@@H](NC(=O)OCc1ccccc1)C(O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H29NO4/c1-19(2)24(27-26(29)31-18-21-11-7-4-8-12-21)25(28)22-13-15-23(16-14-22)30-17-20-9-5-3-6-10-20/h3-16,19,24-25,28H,17-18H2,1-2H3,(H,27,29)/t24-,25?/m1/s1
InChIKeyZMKUACZXPYRTKY-IKOFQBKESA-N
MW419.52 g/mol
LogP5.25
Rot. Bonds9

About benzyl N-[(2R)-1-hydroxy-3-methyl-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate

benzyl N-[(2R)-1-hydroxy-3-methyl-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate (PubChem CID 11750488) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is benzyl N-[(2R)-1-hydroxy-3-methyl-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-hydroxy-3-methyl-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
PubChem CID11750488
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Namebenzyl N-[(2R)-1-hydroxy-3-methyl-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
SMILESCC(C)[C@@H](NC(=O)OCc1ccccc1)C(O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H29NO4/c1-19(2)24(27-26(29)31-18-21-11-7-4-8-12-21)25(28)22-13-15-23(16-14-22)30-17-20-9-5-3-6-10-20/h3-16,19,24-25,28H,17-18H2,1-2H3,(H,27,29)/t24-,25?/m1/s1
InChIKeyZMKUACZXPYRTKY-IKOFQBKESA-N
XLogP5.25
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894
methyl 3-[(1R,2S)-1-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butyl]benzoate
CID 139886088
methyl 3-hydroxy-2-methoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 18443703
benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate
CID 98010092
benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 67105648
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
(2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13036356
1-amino-2-(4-phenylmethoxyphenyl)ethane-1,2-diol
CID 70474392
ethyl 4-hydroxy-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 69110170
methyl 3-hydroxy-4-methyl-2-[1-(4-phenylmethoxyphenyl)ethyl]pentanoate
CID 67666709
methyl (2R,3R)-2-benzamido-3-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 135065937
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-hydroxy-3-methyl-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-hydroxy-3-methyl-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate (CID 11750488) is benzyl N-[(2R)-1-hydroxy-3-methyl-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-hydroxy-3-methyl-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-hydroxy-3-methyl-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate is CC(C)[C@@H](NC(=O)OCc1ccccc1)C(O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(2R)-1-hydroxy-3-methyl-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate?
The InChIKey is ZMKUACZXPYRTKY-IKOFQBKESA-N. The full InChI is InChI=1S/C26H29NO4/c1-19(2)24(27-26(29)31-18-21-11-7-4-8-12-21)25(28)22-13-15-23(16-14-22)30-17-20-9-5-3-6-10-20/h3-16,19,24-25,28H,17-18H2,1-2H3,(H,27,29)/t24-,25?/m1/s1.
What are the key properties of benzyl N-[(2R)-1-hydroxy-3-methyl-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate?
benzyl N-[(2R)-1-hydroxy-3-methyl-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate has a molecular weight of 419.52 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-hydroxy-3-methyl-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate is sourced from PubChem (CID 11750488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).