methyl (3R)-3-(3-methylsulfonylpropylsulfonylamino)-4-phenylbutanoate

C15H23NO6S2 — CID 96527775

IUPACmethyl (3R)-3-(3-methylsulfonylpropylsulfonylamino)-4-phenylbutanoate
SMILESCOC(=O)C[C@@H](Cc1ccccc1)NS(=O)(=O)CCCS(C)(=O)=O
InChIInChI=1S/C15H23NO6S2/c1-22-15(17)12-14(11-13-7-4-3-5-8-13)16-24(20,21)10-6-9-23(2,18)19/h3-5,7-8,14,16H,6,9-12H2,1-2H3/t14-/m1/s1
InChIKeyLZKYIVOAILXZER-CQSZACIVSA-N
MW377.48 g/mol
LogP0.51
Rot. Bonds10

About methyl (3R)-3-(3-methylsulfonylpropylsulfonylamino)-4-phenylbutanoate

methyl (3R)-3-(3-methylsulfonylpropylsulfonylamino)-4-phenylbutanoate (PubChem CID 96527775) has the molecular formula C15H23NO6S2 and a molecular weight of 377.48 g/mol. Its IUPAC name is methyl (3R)-3-(3-methylsulfonylpropylsulfonylamino)-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(3-methylsulfonylpropylsulfonylamino)-4-phenylbutanoate
PubChem CID96527775
Molecular FormulaC15H23NO6S2
Molecular Weight377.48 g/mol
Exact Mass377.10
IUPAC Namemethyl (3R)-3-(3-methylsulfonylpropylsulfonylamino)-4-phenylbutanoate
SMILESCOC(=O)C[C@@H](Cc1ccccc1)NS(=O)(=O)CCCS(C)(=O)=O
InChIInChI=1S/C15H23NO6S2/c1-22-15(17)12-14(11-13-7-4-3-5-8-13)16-24(20,21)10-6-9-23(2,18)19/h3-5,7-8,14,16H,6,9-12H2,1-2H3/t14-/m1/s1
InChIKeyLZKYIVOAILXZER-CQSZACIVSA-N
XLogP0.51
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 3-[(benzylsulfonyl)amino]-3-(4-methylphenyl)propanoate
CID 3967816
3-Amino-2-mercapto-4-phenyl-butyric acid methyl ester
CID 14186527
(R)-3-Amino-2-mercapto-4-phenyl-butyric acid methyl ester
CID 14186530
N-(16-oxo-oxacyclohexadec-5-yl)-1-phenylmethanesulfonamide
CID 25023384
N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)-1-phenylmethanesulfonamide
CID 25023448
Methyl (2R,3S)-3-[(tert-butylsulfinyl)amino]-2-fluoro-3-phenylpropanoate
CID 139087918
methyl (3S)-3-phenyl-3-(trifluoromethylsulfonylamino)propanoate
CID 166446317
DL-beta-Phenylalanine, N-methylsulphonylethyl-
CID 171384281
Methyl (s)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoate
CID 59640678
methyl (3S)-3-amino-4-phenyl-2-sulfanylbutanoate
CID 14186529
methyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate
CID 54671224
methyl 7-[(5S)-5-[(4-fluorophenyl)methylsulfonylamino]cyclopenten-1-yl]heptanoate
CID 67797270

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(3-methylsulfonylpropylsulfonylamino)-4-phenylbutanoate?
The IUPAC name of methyl (3R)-3-(3-methylsulfonylpropylsulfonylamino)-4-phenylbutanoate (CID 96527775) is methyl (3R)-3-(3-methylsulfonylpropylsulfonylamino)-4-phenylbutanoate.
What is the SMILES notation for methyl (3R)-3-(3-methylsulfonylpropylsulfonylamino)-4-phenylbutanoate?
The canonical SMILES for methyl (3R)-3-(3-methylsulfonylpropylsulfonylamino)-4-phenylbutanoate is COC(=O)C[C@@H](Cc1ccccc1)NS(=O)(=O)CCCS(C)(=O)=O.
What is the InChIKey of methyl (3R)-3-(3-methylsulfonylpropylsulfonylamino)-4-phenylbutanoate?
The InChIKey is LZKYIVOAILXZER-CQSZACIVSA-N. The full InChI is InChI=1S/C15H23NO6S2/c1-22-15(17)12-14(11-13-7-4-3-5-8-13)16-24(20,21)10-6-9-23(2,18)19/h3-5,7-8,14,16H,6,9-12H2,1-2H3/t14-/m1/s1.
What are the key properties of methyl (3R)-3-(3-methylsulfonylpropylsulfonylamino)-4-phenylbutanoate?
methyl (3R)-3-(3-methylsulfonylpropylsulfonylamino)-4-phenylbutanoate has a molecular weight of 377.48 g/mol, XLogP of 0.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(3-methylsulfonylpropylsulfonylamino)-4-phenylbutanoate is sourced from PubChem (CID 96527775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).