(2S)-2-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-4-morpholin-4-yl-4-oxobutanoic acid

C19H28N2O6S — CID 159640251

IUPAC(2S)-2-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-4-morpholin-4-yl-4-oxobutanoic acid
SMILESCc1ccc(S(=O)(=O)NC(C(=O)N2CCOCC2)[C@@H](C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C19H28N2O6S/c1-13-5-7-14(8-6-13)28(25,26)20-16(15(18(23)24)19(2,3)4)17(22)21-9-11-27-12-10-21/h5-8,15-16,20H,9-12H2,1-4H3,(H,23,24)/t15-,16?/m0/s1
InChIKeyHSRXUMFVRRXHEK-VYRBHSGPSA-N
MW412.51 g/mol
LogP1.25
Rot. Bonds6

About (2S)-2-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-4-morpholin-4-yl-4-oxobutanoic acid

(2S)-2-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-4-morpholin-4-yl-4-oxobutanoic acid (PubChem CID 159640251) has the molecular formula C19H28N2O6S and a molecular weight of 412.51 g/mol. Its IUPAC name is (2S)-2-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-4-morpholin-4-yl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-4-morpholin-4-yl-4-oxobutanoic acid
PubChem CID159640251
Molecular FormulaC19H28N2O6S
Molecular Weight412.51 g/mol
Exact Mass412.17
IUPAC Name(2S)-2-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-4-morpholin-4-yl-4-oxobutanoic acid
SMILESCc1ccc(S(=O)(=O)NC(C(=O)N2CCOCC2)[C@@H](C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C19H28N2O6S/c1-13-5-7-14(8-6-13)28(25,26)20-16(15(18(23)24)19(2,3)4)17(22)21-9-11-27-12-10-21/h5-8,15-16,20H,9-12H2,1-4H3,(H,23,24)/t15-,16?/m0/s1
InChIKeyHSRXUMFVRRXHEK-VYRBHSGPSA-N
XLogP1.25
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[(2S,3S)-3-methyl-1-[16-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide
CID 124600522
N-(3-hydroxy-1-morpholin-4-yl-1-oxopropan-2-yl)-4-methylbenzenesulfonamide
CID 134917744
4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670347
4-methyl-N-[1-[10-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 3110901
4-methyl-N-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]benzenesulfonamide
CID 27241664
4-methyl-N-[1-[13-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 3110902
4-methyl-N-[(2R)-4-methyl-1-[16-[(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide
CID 124600524
4-methyl-N-[1-[16-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 4263217
4-methyl-N-[(2S,3R)-3-methyl-1,4-dioxo-1-pyrrolidin-1-ylpentan-2-yl]benzenesulfonamide
CID 58703519
4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]benzenesulfonamide
CID 41255102
4-chloro-N-(1-morpholin-4-yl-1-oxopropan-2-yl)benzenesulfonamide
CID 2955346
4-methyl-N-[(1S,2R)-2-methyl-3-morpholin-4-yl-1-naphthalen-1-yl-3-oxopropyl]benzenesulfonamide
CID 24751692

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-4-morpholin-4-yl-4-oxobutanoic acid?
The IUPAC name of (2S)-2-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-4-morpholin-4-yl-4-oxobutanoic acid (CID 159640251) is (2S)-2-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-4-morpholin-4-yl-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-4-morpholin-4-yl-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-4-morpholin-4-yl-4-oxobutanoic acid is Cc1ccc(S(=O)(=O)NC(C(=O)N2CCOCC2)[C@@H](C(=O)O)C(C)(C)C)cc1.
What is the InChIKey of (2S)-2-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-4-morpholin-4-yl-4-oxobutanoic acid?
The InChIKey is HSRXUMFVRRXHEK-VYRBHSGPSA-N. The full InChI is InChI=1S/C19H28N2O6S/c1-13-5-7-14(8-6-13)28(25,26)20-16(15(18(23)24)19(2,3)4)17(22)21-9-11-27-12-10-21/h5-8,15-16,20H,9-12H2,1-4H3,(H,23,24)/t15-,16?/m0/s1.
What are the key properties of (2S)-2-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-4-morpholin-4-yl-4-oxobutanoic acid?
(2S)-2-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-4-morpholin-4-yl-4-oxobutanoic acid has a molecular weight of 412.51 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-4-morpholin-4-yl-4-oxobutanoic acid is sourced from PubChem (CID 159640251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).