methyl (2R)-2-[(3-methylsulfonylbenzoyl)amino]propanoate

C12H15NO5S — CID 113257877

IUPACmethyl (2R)-2-[(3-methylsulfonylbenzoyl)amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H15NO5S/c1-8(12(15)18-2)13-11(14)9-5-4-6-10(7-9)19(3,16)17/h4-8H,1-3H3,(H,13,14)/t8-/m1/s1
InChIKeyFXFLFGKKVZSEIW-MRVPVSSYSA-N
MW285.32 g/mol
LogP0.38
Rot. Bonds4

About methyl (2R)-2-[(3-methylsulfonylbenzoyl)amino]propanoate

methyl (2R)-2-[(3-methylsulfonylbenzoyl)amino]propanoate (PubChem CID 113257877) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is methyl (2R)-2-[(3-methylsulfonylbenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3-methylsulfonylbenzoyl)amino]propanoate
PubChem CID113257877
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Namemethyl (2R)-2-[(3-methylsulfonylbenzoyl)amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H15NO5S/c1-8(12(15)18-2)13-11(14)9-5-4-6-10(7-9)19(3,16)17/h4-8H,1-3H3,(H,13,14)/t8-/m1/s1
InChIKeyFXFLFGKKVZSEIW-MRVPVSSYSA-N
XLogP0.38
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-[(3-carbamoylbenzoyl)amino]propanoate
CID 113257904
3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 16774130
(2S)-3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 61173413
methyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate
CID 103493340
methyl (2S)-2-benzamidopropanoate
CID 6364617
methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]propanoate
CID 60638166
N-(1-bromo-3-methylbutan-2-yl)-3-methylsulfonylbenzamide
CID 113276006
methyl 3-methylsulfonylbenzoate
CID 6432252
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
N-(1-bromo-4-methylpentan-2-yl)-3-methylsulfonylbenzamide
CID 114311708
N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methylsulfonylbenzamide
CID 61120898
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-methylsulfonylbenzamide
CID 41277485

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3-methylsulfonylbenzoyl)amino]propanoate?
The IUPAC name of methyl (2R)-2-[(3-methylsulfonylbenzoyl)amino]propanoate (CID 113257877) is methyl (2R)-2-[(3-methylsulfonylbenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[(3-methylsulfonylbenzoyl)amino]propanoate?
The canonical SMILES for methyl (2R)-2-[(3-methylsulfonylbenzoyl)amino]propanoate is COC(=O)[C@@H](C)NC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of methyl (2R)-2-[(3-methylsulfonylbenzoyl)amino]propanoate?
The InChIKey is FXFLFGKKVZSEIW-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-8(12(15)18-2)13-11(14)9-5-4-6-10(7-9)19(3,16)17/h4-8H,1-3H3,(H,13,14)/t8-/m1/s1.
What are the key properties of methyl (2R)-2-[(3-methylsulfonylbenzoyl)amino]propanoate?
methyl (2R)-2-[(3-methylsulfonylbenzoyl)amino]propanoate has a molecular weight of 285.32 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3-methylsulfonylbenzoyl)amino]propanoate is sourced from PubChem (CID 113257877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).