benzyl (2S)-2-[2-benzyl-3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyanilino]propanoate

C35H37NO6 — CID 70169770

IUPACbenzyl (2S)-2-[2-benzyl-3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyanilino]propanoate
SMILESC[C@@H](C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)c1ccc(OCc2ccccc2)c(O)c1Cc1ccccc1
InChIInChI=1S/C35H37NO6/c1-25(33(38)41-24-28-18-12-7-13-19-28)36(34(39)42-35(2,3)4)30-20-21-31(40-23-27-16-10-6-11-17-27)32(37)29(30)22-26-14-8-5-9-15-26/h5-21,25,37H,22-24H2,1-4H3/t25-/m0/s1
InChIKeyITOIGABEBVHLAS-VWLOTQADSA-N
MW567.68 g/mol
LogP7.44
Rot. Bonds10

About benzyl (2S)-2-[2-benzyl-3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyanilino]propanoate

benzyl (2S)-2-[2-benzyl-3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyanilino]propanoate (PubChem CID 70169770) has the molecular formula C35H37NO6 and a molecular weight of 567.68 g/mol. Its IUPAC name is benzyl (2S)-2-[2-benzyl-3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyanilino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[2-benzyl-3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyanilino]propanoate
PubChem CID70169770
Molecular FormulaC35H37NO6
Molecular Weight567.68 g/mol
Exact Mass567.26
IUPAC Namebenzyl (2S)-2-[2-benzyl-3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyanilino]propanoate
SMILESC[C@@H](C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)c1ccc(OCc2ccccc2)c(O)c1Cc1ccccc1
InChIInChI=1S/C35H37NO6/c1-25(33(38)41-24-28-18-12-7-13-19-28)36(34(39)42-35(2,3)4)30-20-21-31(40-23-27-16-10-6-11-17-27)32(37)29(30)22-26-14-8-5-9-15-26/h5-21,25,37H,22-24H2,1-4H3/t25-/m0/s1
InChIKeyITOIGABEBVHLAS-VWLOTQADSA-N
XLogP7.44
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.68
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[2-benzyl-3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyanilino]propanoate?
The IUPAC name of benzyl (2S)-2-[2-benzyl-3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyanilino]propanoate (CID 70169770) is benzyl (2S)-2-[2-benzyl-3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyanilino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[2-benzyl-3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyanilino]propanoate?
The canonical SMILES for benzyl (2S)-2-[2-benzyl-3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyanilino]propanoate is C[C@@H](C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)c1ccc(OCc2ccccc2)c(O)c1Cc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[2-benzyl-3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyanilino]propanoate?
The InChIKey is ITOIGABEBVHLAS-VWLOTQADSA-N. The full InChI is InChI=1S/C35H37NO6/c1-25(33(38)41-24-28-18-12-7-13-19-28)36(34(39)42-35(2,3)4)30-20-21-31(40-23-27-16-10-6-11-17-27)32(37)29(30)22-26-14-8-5-9-15-26/h5-21,25,37H,22-24H2,1-4H3/t25-/m0/s1.
What are the key properties of benzyl (2S)-2-[2-benzyl-3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyanilino]propanoate?
benzyl (2S)-2-[2-benzyl-3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyanilino]propanoate has a molecular weight of 567.68 g/mol, XLogP of 7.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[2-benzyl-3-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyanilino]propanoate is sourced from PubChem (CID 70169770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).