methyl (2S)-2-[(4-methylphenyl)methyl-methylsulfonylamino]-3-phenylpropanoate

C19H23NO4S — CID 53315626

IUPACmethyl (2S)-2-[(4-methylphenyl)methyl-methylsulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C19H23NO4S/c1-15-9-11-17(12-10-15)14-20(25(3,22)23)18(19(21)24-2)13-16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3/t18-/m0/s1
InChIKeyJIKDSFSEIUYVNJ-SFHVURJKSA-N
MW361.46 g/mol
LogP2.54
Rot. Bonds7

About methyl (2S)-2-[(4-methylphenyl)methyl-methylsulfonylamino]-3-phenylpropanoate

methyl (2S)-2-[(4-methylphenyl)methyl-methylsulfonylamino]-3-phenylpropanoate (PubChem CID 53315626) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is methyl (2S)-2-[(4-methylphenyl)methyl-methylsulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-methylphenyl)methyl-methylsulfonylamino]-3-phenylpropanoate
PubChem CID53315626
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Namemethyl (2S)-2-[(4-methylphenyl)methyl-methylsulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C19H23NO4S/c1-15-9-11-17(12-10-15)14-20(25(3,22)23)18(19(21)24-2)13-16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3/t18-/m0/s1
InChIKeyJIKDSFSEIUYVNJ-SFHVURJKSA-N
XLogP2.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-methylphenyl)methyl-methylsulfonylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(4-methylphenyl)methyl-methylsulfonylamino]-3-phenylpropanoate (CID 53315626) is methyl (2S)-2-[(4-methylphenyl)methyl-methylsulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(4-methylphenyl)methyl-methylsulfonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(4-methylphenyl)methyl-methylsulfonylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)S(C)(=O)=O.
What is the InChIKey of methyl (2S)-2-[(4-methylphenyl)methyl-methylsulfonylamino]-3-phenylpropanoate?
The InChIKey is JIKDSFSEIUYVNJ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-15-9-11-17(12-10-15)14-20(25(3,22)23)18(19(21)24-2)13-16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-methylphenyl)methyl-methylsulfonylamino]-3-phenylpropanoate?
methyl (2S)-2-[(4-methylphenyl)methyl-methylsulfonylamino]-3-phenylpropanoate has a molecular weight of 361.46 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-methylphenyl)methyl-methylsulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 53315626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).