benzyl N-[(2R)-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate

C29H32N2O4 — CID 22961342

IUPACbenzyl N-[(2R)-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)c1ccc2oc(C(O)[C@@H](CCc3ccccc3)NC(=O)OCc3ccccc3)nc2c1
InChIInChI=1S/C29H32N2O4/c1-29(2,3)22-15-17-25-24(18-22)30-27(35-25)26(32)23(16-14-20-10-6-4-7-11-20)31-28(33)34-19-21-12-8-5-9-13-21/h4-13,15,17-18,23,26,32H,14,16,19H2,1-3H3,(H,31,33)/t23-,26?/m1/s1
InChIKeyXJZZZORXAJSQJI-GEPVFLLWSA-N
MW472.59 g/mol
LogP6.09
Rot. Bonds8

About benzyl N-[(2R)-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate

benzyl N-[(2R)-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate (PubChem CID 22961342) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is benzyl N-[(2R)-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate
PubChem CID22961342
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Namebenzyl N-[(2R)-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)c1ccc2oc(C(O)[C@@H](CCc3ccccc3)NC(=O)OCc3ccccc3)nc2c1
InChIInChI=1S/C29H32N2O4/c1-29(2,3)22-15-17-25-24(18-22)30-27(35-25)26(32)23(16-14-20-10-6-4-7-11-20)31-28(33)34-19-21-12-8-5-9-13-21/h4-13,15,17-18,23,26,32H,14,16,19H2,1-3H3,(H,31,33)/t23-,26?/m1/s1
InChIKeyXJZZZORXAJSQJI-GEPVFLLWSA-N
XLogP6.09
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2R)-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[1-[(1-benzo[f][1,3]benzoxazol-2-yl-1-hydroxy-4-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18517739
benzyl N-[(E,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-en-2-yl]carbamate
CID 59013295
benzyl N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-(4-isocyanophenyl)propan-2-yl]carbamate
CID 59013250
(2R)-2-amino-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-3-[(2-isocyanophenyl)methylsulfanyl]propanamide
CID 59070043
N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]formamide
CID 173198520
methyl 2-[(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutyl]-1,3-oxazole-4-carboxylate
CID 59070128
tert-butyl N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamate
CID 129383705
benzyl N-[(2R)-1-amino-2-hydroxy-4-phenylbutyl]carbamate
CID 56996199
benzyl N-[(2S)-1-hydroxy-1-(4-methyl-1,3-benzoxazol-2-yl)propan-2-yl]carbamate
CID 10831008
benzyl N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]carbamate
CID 26665599
tert-butyl N-[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-N-[(2R)-1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate
CID 22961349
(2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 139559098

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate (CID 22961342) is benzyl N-[(2R)-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate is CC(C)(C)c1ccc2oc(C(O)[C@@H](CCc3ccccc3)NC(=O)OCc3ccccc3)nc2c1.
What is the InChIKey of benzyl N-[(2R)-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate?
The InChIKey is XJZZZORXAJSQJI-GEPVFLLWSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-29(2,3)22-15-17-25-24(18-22)30-27(35-25)26(32)23(16-14-20-10-6-4-7-11-20)31-28(33)34-19-21-12-8-5-9-13-21/h4-13,15,17-18,23,26,32H,14,16,19H2,1-3H3,(H,31,33)/t23-,26?/m1/s1.
What are the key properties of benzyl N-[(2R)-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate?
benzyl N-[(2R)-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate has a molecular weight of 472.59 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 22961342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).