methyl (2S,3R)-2-[(4-methylphenyl)sulfonylamino]-3-(3-oxobutanoyloxy)butanoate

C16H21NO7S — CID 10339191

IUPACmethyl (2S,3R)-2-[(4-methylphenyl)sulfonylamino]-3-(3-oxobutanoyloxy)butanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)OC(=O)CC(C)=O
InChIInChI=1S/C16H21NO7S/c1-10-5-7-13(8-6-10)25(21,22)17-15(16(20)23-4)12(3)24-14(19)9-11(2)18/h5-8,12,15,17H,9H2,1-4H3/t12-,15+/m1/s1
InChIKeyQXJZPSCKJCNFAY-DOMZBBRYSA-N
MW371.41 g/mol
LogP0.73
Rot. Bonds8

About methyl (2S,3R)-2-[(4-methylphenyl)sulfonylamino]-3-(3-oxobutanoyloxy)butanoate

methyl (2S,3R)-2-[(4-methylphenyl)sulfonylamino]-3-(3-oxobutanoyloxy)butanoate (PubChem CID 10339191) has the molecular formula C16H21NO7S and a molecular weight of 371.41 g/mol. Its IUPAC name is methyl (2S,3R)-2-[(4-methylphenyl)sulfonylamino]-3-(3-oxobutanoyloxy)butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[(4-methylphenyl)sulfonylamino]-3-(3-oxobutanoyloxy)butanoate
PubChem CID10339191
Molecular FormulaC16H21NO7S
Molecular Weight371.41 g/mol
Exact Mass371.10
IUPAC Namemethyl (2S,3R)-2-[(4-methylphenyl)sulfonylamino]-3-(3-oxobutanoyloxy)butanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)OC(=O)CC(C)=O
InChIInChI=1S/C16H21NO7S/c1-10-5-7-13(8-6-10)25(21,22)17-15(16(20)23-4)12(3)24-14(19)9-11(2)18/h5-8,12,15,17H,9H2,1-4H3/t12-,15+/m1/s1
InChIKeyQXJZPSCKJCNFAY-DOMZBBRYSA-N
XLogP0.73
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate
CID 102140734
methyl (2R,3R)-4-methyl-3-(4-methylphenyl)sulfinyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 102480358
methyl (2S)-2-[[(2S,3S)-3-hydroxy-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]propanoate
CID 102252319
propan-2-yl 3-methyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate
CID 101107926
methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate
CID 11131244
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
methyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanoate
CID 50906677
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
methyl 4-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]benzoate
CID 40855028
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[(4-methylphenyl)sulfonylamino]-3-(3-oxobutanoyloxy)butanoate?
The IUPAC name of methyl (2S,3R)-2-[(4-methylphenyl)sulfonylamino]-3-(3-oxobutanoyloxy)butanoate (CID 10339191) is methyl (2S,3R)-2-[(4-methylphenyl)sulfonylamino]-3-(3-oxobutanoyloxy)butanoate.
What is the SMILES notation for methyl (2S,3R)-2-[(4-methylphenyl)sulfonylamino]-3-(3-oxobutanoyloxy)butanoate?
The canonical SMILES for methyl (2S,3R)-2-[(4-methylphenyl)sulfonylamino]-3-(3-oxobutanoyloxy)butanoate is COC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)OC(=O)CC(C)=O.
What is the InChIKey of methyl (2S,3R)-2-[(4-methylphenyl)sulfonylamino]-3-(3-oxobutanoyloxy)butanoate?
The InChIKey is QXJZPSCKJCNFAY-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H21NO7S/c1-10-5-7-13(8-6-10)25(21,22)17-15(16(20)23-4)12(3)24-14(19)9-11(2)18/h5-8,12,15,17H,9H2,1-4H3/t12-,15+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[(4-methylphenyl)sulfonylamino]-3-(3-oxobutanoyloxy)butanoate?
methyl (2S,3R)-2-[(4-methylphenyl)sulfonylamino]-3-(3-oxobutanoyloxy)butanoate has a molecular weight of 371.41 g/mol, XLogP of 0.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[(4-methylphenyl)sulfonylamino]-3-(3-oxobutanoyloxy)butanoate is sourced from PubChem (CID 10339191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).