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Methyl (2R)-2-benzyl-4-cyclohexyl-2-(phenylmethoxycarbonylamino)butanoate

C26H33NO4 — CID 46180296

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl (2R)-2-benzyl-4-cyclohexyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@@](CCC1CCCCC1)(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H33NO4/c1-30-24(28)26(19-22-13-7-3-8-14-22,18-17-21-11-5-2-6-12-21)27-25(29)31-20-23-15-9-4-10-16-23/h3-4,7-10,13-16,21H,2,5-6,11-12,17-20H2,1H3,(H,27,29)/t26-/m1/s1
InChIKeyGSWJNHSFAWVLAN-AREMUKBSSA-N
MW423.55 g/mol
LogP5.43
Rot. Bonds9

About Methyl (2R)-2-benzyl-4-cyclohexyl-2-(phenylmethoxycarbonylamino)butanoate

Methyl (2R)-2-benzyl-4-cyclohexyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 46180296) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is methyl (2R)-2-benzyl-4-cyclohexyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound NameMethyl (2R)-2-benzyl-4-cyclohexyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID46180296
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Namemethyl (2R)-2-benzyl-4-cyclohexyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@@](CCC1CCCCC1)(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H33NO4/c1-30-24(28)26(19-22-13-7-3-8-14-22,18-17-21-11-5-2-6-12-21)27-25(29)31-20-23-15-9-4-10-16-23/h3-4,7-10,13-16,21H,2,5-6,11-12,17-20H2,1H3,(H,27,29)/t26-/m1/s1
InChIKeyGSWJNHSFAWVLAN-AREMUKBSSA-N
XLogP5.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Methyl (2R)-2-benzyl-4-cyclohexyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of Methyl (2R)-2-benzyl-4-cyclohexyl-2-(phenylmethoxycarbonylamino)butanoate (CID 46180296) is methyl (2R)-2-benzyl-4-cyclohexyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for Methyl (2R)-2-benzyl-4-cyclohexyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for Methyl (2R)-2-benzyl-4-cyclohexyl-2-(phenylmethoxycarbonylamino)butanoate is COC(=O)[C@@](CCC1CCCCC1)(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of Methyl (2R)-2-benzyl-4-cyclohexyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is GSWJNHSFAWVLAN-AREMUKBSSA-N. The full InChI is InChI=1S/C26H33NO4/c1-30-24(28)26(19-22-13-7-3-8-14-22,18-17-21-11-5-2-6-12-21)27-25(29)31-20-23-15-9-4-10-16-23/h3-4,7-10,13-16,21H,2,5-6,11-12,17-20H2,1H3,(H,27,29)/t26-/m1/s1.
What are the key properties of Methyl (2R)-2-benzyl-4-cyclohexyl-2-(phenylmethoxycarbonylamino)butanoate?
Methyl (2R)-2-benzyl-4-cyclohexyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 423.55 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl (2R)-2-benzyl-4-cyclohexyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 46180296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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