2-[(4-methylphenyl)sulfonylamino]-4-(2-methylpropylamino)-4-oxobutanoic acid

C15H22N2O5S — CID 175151237

IUPAC2-[(4-methylphenyl)sulfonylamino]-4-(2-methylpropylamino)-4-oxobutanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CC(=O)NCC(C)C)C(=O)O)cc1
InChIInChI=1S/C15H22N2O5S/c1-10(2)9-16-14(18)8-13(15(19)20)17-23(21,22)12-6-4-11(3)5-7-12/h4-7,10,13,17H,8-9H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyMBMKDKKYIMJTPS-UHFFFAOYSA-N
MW342.42 g/mol
LogP0.89
Rot. Bonds8

About 2-[(4-methylphenyl)sulfonylamino]-4-(2-methylpropylamino)-4-oxobutanoic acid

2-[(4-methylphenyl)sulfonylamino]-4-(2-methylpropylamino)-4-oxobutanoic acid (PubChem CID 175151237) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]-4-(2-methylpropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylamino]-4-(2-methylpropylamino)-4-oxobutanoic acid
PubChem CID175151237
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-[(4-methylphenyl)sulfonylamino]-4-(2-methylpropylamino)-4-oxobutanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CC(=O)NCC(C)C)C(=O)O)cc1
InChIInChI=1S/C15H22N2O5S/c1-10(2)9-16-14(18)8-13(15(19)20)17-23(21,22)12-6-4-11(3)5-7-12/h4-7,10,13,17H,8-9H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyMBMKDKKYIMJTPS-UHFFFAOYSA-N
XLogP0.89
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 36688296
(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid
CID 44722108
2-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 3578188
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid
CID 19391793
(2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid
CID 10978432
(2R)-2-[[carboxy-[(4-methylphenyl)sulfonylamino]methyl]amino]-4-methylpentanoic acid
CID 53389398
(2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 2298857
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
(2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]-N'-(2-methylpropyl)butanediamide
CID 162657894
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-phenylpropyl)pentanamide
CID 43010794

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-4-(2-methylpropylamino)-4-oxobutanoic acid?
The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-4-(2-methylpropylamino)-4-oxobutanoic acid (CID 175151237) is 2-[(4-methylphenyl)sulfonylamino]-4-(2-methylpropylamino)-4-oxobutanoic acid.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]-4-(2-methylpropylamino)-4-oxobutanoic acid?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]-4-(2-methylpropylamino)-4-oxobutanoic acid is Cc1ccc(S(=O)(=O)NC(CC(=O)NCC(C)C)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylamino]-4-(2-methylpropylamino)-4-oxobutanoic acid?
The InChIKey is MBMKDKKYIMJTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-10(2)9-16-14(18)8-13(15(19)20)17-23(21,22)12-6-4-11(3)5-7-12/h4-7,10,13,17H,8-9H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(4-methylphenyl)sulfonylamino]-4-(2-methylpropylamino)-4-oxobutanoic acid?
2-[(4-methylphenyl)sulfonylamino]-4-(2-methylpropylamino)-4-oxobutanoic acid has a molecular weight of 342.42 g/mol, XLogP of 0.89, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylamino]-4-(2-methylpropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 175151237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).