methyl (2R)-2-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonylamino]propanoate

C21H34N2O4S — CID 151105326

IUPACmethyl (2R)-2-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonylamino]propanoate
SMILESCOC(=O)[C@@H](C)NS(=O)(=O)Cc1ccccc1CNC(C)CC1CCCCC1
InChIInChI=1S/C21H34N2O4S/c1-16(13-18-9-5-4-6-10-18)22-14-19-11-7-8-12-20(19)15-28(25,26)23-17(2)21(24)27-3/h7-8,11-12,16-18,22-23H,4-6,9-10,13-15H2,1-3H3/t16?,17-/m1/s1
InChIKeyMOZHFDPWXQAUJO-ZYMOGRSISA-N
MW410.58 g/mol
LogP3.12
Rot. Bonds10

About methyl (2R)-2-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonylamino]propanoate

methyl (2R)-2-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonylamino]propanoate (PubChem CID 151105326) has the molecular formula C21H34N2O4S and a molecular weight of 410.58 g/mol. Its IUPAC name is methyl (2R)-2-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonylamino]propanoate
PubChem CID151105326
Molecular FormulaC21H34N2O4S
Molecular Weight410.58 g/mol
Exact Mass410.22
IUPAC Namemethyl (2R)-2-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonylamino]propanoate
SMILESCOC(=O)[C@@H](C)NS(=O)(=O)Cc1ccccc1CNC(C)CC1CCCCC1
InChIInChI=1S/C21H34N2O4S/c1-16(13-18-9-5-4-6-10-18)22-14-19-11-7-8-12-20(19)15-28(25,26)23-17(2)21(24)27-3/h7-8,11-12,16-18,22-23H,4-6,9-10,13-15H2,1-3H3/t16?,17-/m1/s1
InChIKeyMOZHFDPWXQAUJO-ZYMOGRSISA-N
XLogP3.12
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonylamino]propanoate?
The IUPAC name of methyl (2R)-2-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonylamino]propanoate (CID 151105326) is methyl (2R)-2-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonylamino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonylamino]propanoate?
The canonical SMILES for methyl (2R)-2-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonylamino]propanoate is COC(=O)[C@@H](C)NS(=O)(=O)Cc1ccccc1CNC(C)CC1CCCCC1.
What is the InChIKey of methyl (2R)-2-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonylamino]propanoate?
The InChIKey is MOZHFDPWXQAUJO-ZYMOGRSISA-N. The full InChI is InChI=1S/C21H34N2O4S/c1-16(13-18-9-5-4-6-10-18)22-14-19-11-7-8-12-20(19)15-28(25,26)23-17(2)21(24)27-3/h7-8,11-12,16-18,22-23H,4-6,9-10,13-15H2,1-3H3/t16?,17-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonylamino]propanoate?
methyl (2R)-2-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonylamino]propanoate has a molecular weight of 410.58 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonylamino]propanoate is sourced from PubChem (CID 151105326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).