(2S,3S)-2-amino-3-methyl-N-(4-methylsulfonylphenyl)pentanamide

C13H20N2O3S — CID 61148897

IUPAC(2S,3S)-2-amino-3-methyl-N-(4-methylsulfonylphenyl)pentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H20N2O3S/c1-4-9(2)12(14)13(16)15-10-5-7-11(8-6-10)19(3,17)18/h5-9,12H,4,14H2,1-3H3,(H,15,16)/t9-,12-/m0/s1
InChIKeyWPEOFEUQWITCMZ-CABZTGNLSA-N
MW284.38 g/mol
LogP1.40
Rot. Bonds5

About (2S,3S)-2-amino-3-methyl-N-(4-methylsulfonylphenyl)pentanamide

(2S,3S)-2-amino-3-methyl-N-(4-methylsulfonylphenyl)pentanamide (PubChem CID 61148897) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-methyl-N-(4-methylsulfonylphenyl)pentanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-methyl-N-(4-methylsulfonylphenyl)pentanamide
PubChem CID61148897
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name(2S,3S)-2-amino-3-methyl-N-(4-methylsulfonylphenyl)pentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H20N2O3S/c1-4-9(2)12(14)13(16)15-10-5-7-11(8-6-10)19(3,17)18/h5-9,12H,4,14H2,1-3H3,(H,15,16)/t9-,12-/m0/s1
InChIKeyWPEOFEUQWITCMZ-CABZTGNLSA-N
XLogP1.40
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[4-(methanesulfonamido)phenyl]-3-methylpentanamide
CID 61173370
2-amino-N-[4-(ethylsulfamoyl)phenyl]-3-methylpentanamide
CID 43711022
(2S)-2-amino-N-[4-(ethylsulfamoyl)phenyl]-3-methylpentanamide
CID 61172487
2-methyl-N-(4-methylsulfonylphenyl)butanamide
CID 51331498
(2S)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-3-methylpentanamide
CID 61172500
(2S)-2-amino-N-(4-iodophenyl)-3-methylpentanamide
CID 61173167
(2S)-2-amino-N-(4-chlorophenyl)-3-methylpentanamide
CID 22690865
(2S,3S)-2-amino-N-(4-bromophenyl)-3-methylpentanamide
CID 42313538
(2S)-2-amino-3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentanamide
CID 61252821
2-amino-N-(4-butan-2-ylphenyl)-3-methylpentanamide
CID 43702138
4-[(2-amino-3-methylpentanoyl)amino]benzamide
CID 24711827
2-amino-N-(4-chlorophenyl)-3-methylpentanamide;hydrochloride
CID 119671236

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-methyl-N-(4-methylsulfonylphenyl)pentanamide?
The IUPAC name of (2S,3S)-2-amino-3-methyl-N-(4-methylsulfonylphenyl)pentanamide (CID 61148897) is (2S,3S)-2-amino-3-methyl-N-(4-methylsulfonylphenyl)pentanamide.
What is the SMILES notation for (2S,3S)-2-amino-3-methyl-N-(4-methylsulfonylphenyl)pentanamide?
The canonical SMILES for (2S,3S)-2-amino-3-methyl-N-(4-methylsulfonylphenyl)pentanamide is CC[C@H](C)[C@H](N)C(=O)Nc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (2S,3S)-2-amino-3-methyl-N-(4-methylsulfonylphenyl)pentanamide?
The InChIKey is WPEOFEUQWITCMZ-CABZTGNLSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-4-9(2)12(14)13(16)15-10-5-7-11(8-6-10)19(3,17)18/h5-9,12H,4,14H2,1-3H3,(H,15,16)/t9-,12-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-methyl-N-(4-methylsulfonylphenyl)pentanamide?
(2S,3S)-2-amino-3-methyl-N-(4-methylsulfonylphenyl)pentanamide has a molecular weight of 284.38 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-methyl-N-(4-methylsulfonylphenyl)pentanamide is sourced from PubChem (CID 61148897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).