methyl (2S)-4-methyl-2-[(4-methylsulfonylbenzoyl)amino]pentanoate

C15H21NO5S — CID 2532850

IUPACmethyl (2S)-4-methyl-2-[(4-methylsulfonylbenzoyl)amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H21NO5S/c1-10(2)9-13(15(18)21-3)16-14(17)11-5-7-12(8-6-11)22(4,19)20/h5-8,10,13H,9H2,1-4H3,(H,16,17)/t13-/m0/s1
InChIKeySYRKKBUMXHFKRV-ZDUSSCGKSA-N
MW327.40 g/mol
LogP1.41
Rot. Bonds6

About methyl (2S)-4-methyl-2-[(4-methylsulfonylbenzoyl)amino]pentanoate

methyl (2S)-4-methyl-2-[(4-methylsulfonylbenzoyl)amino]pentanoate (PubChem CID 2532850) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[(4-methylsulfonylbenzoyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[(4-methylsulfonylbenzoyl)amino]pentanoate
PubChem CID2532850
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Namemethyl (2S)-4-methyl-2-[(4-methylsulfonylbenzoyl)amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H21NO5S/c1-10(2)9-13(15(18)21-3)16-14(17)11-5-7-12(8-6-11)22(4,19)20/h5-8,10,13H,9H2,1-4H3,(H,16,17)/t13-/m0/s1
InChIKeySYRKKBUMXHFKRV-ZDUSSCGKSA-N
XLogP1.41
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4-methoxybenzoyl)amino]-4-methylpentanoate
CID 3376404
methyl 2-[(4-fluorobenzoyl)amino]-4-methylpentanoate
CID 2915918
methyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate
CID 43404335
methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]-4-methylpentanoate
CID 4825679
methyl (2R)-2-[(4-acetyloxybenzoyl)amino]-4-methylpentanoate
CID 1121981
methyl 4-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoate
CID 43404300
methyl (2R)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798268
methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798267
methyl 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-4-methylpentanoate
CID 42910188
methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 59948585
methyl 2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 20624047
methyl 4-methyl-2-(thiophene-3-carbonylamino)pentanoate
CID 43406132

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[(4-methylsulfonylbenzoyl)amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[(4-methylsulfonylbenzoyl)amino]pentanoate (CID 2532850) is methyl (2S)-4-methyl-2-[(4-methylsulfonylbenzoyl)amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[(4-methylsulfonylbenzoyl)amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[(4-methylsulfonylbenzoyl)amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl (2S)-4-methyl-2-[(4-methylsulfonylbenzoyl)amino]pentanoate?
The InChIKey is SYRKKBUMXHFKRV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-10(2)9-13(15(18)21-3)16-14(17)11-5-7-12(8-6-11)22(4,19)20/h5-8,10,13H,9H2,1-4H3,(H,16,17)/t13-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[(4-methylsulfonylbenzoyl)amino]pentanoate?
methyl (2S)-4-methyl-2-[(4-methylsulfonylbenzoyl)amino]pentanoate has a molecular weight of 327.40 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[(4-methylsulfonylbenzoyl)amino]pentanoate is sourced from PubChem (CID 2532850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).