(2S)-2-amino-4-methyl-N-[3-(methylsulfonylmethyl)phenyl]pentanamide

C14H22N2O3S — CID 119756858

IUPAC(2S)-2-amino-4-methyl-N-[3-(methylsulfonylmethyl)phenyl]pentanamide
SMILESCC(C)C[C@H](N)C(=O)Nc1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C14H22N2O3S/c1-10(2)7-13(15)14(17)16-12-6-4-5-11(8-12)9-20(3,18)19/h4-6,8,10,13H,7,9,15H2,1-3H3,(H,16,17)/t13-/m0/s1
InChIKeyGFGRARFJNNFEHQ-ZDUSSCGKSA-N
MW298.41 g/mol
LogP1.54
Rot. Bonds6

About (2S)-2-amino-4-methyl-N-[3-(methylsulfonylmethyl)phenyl]pentanamide

(2S)-2-amino-4-methyl-N-[3-(methylsulfonylmethyl)phenyl]pentanamide (PubChem CID 119756858) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-N-[3-(methylsulfonylmethyl)phenyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-N-[3-(methylsulfonylmethyl)phenyl]pentanamide
PubChem CID119756858
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name(2S)-2-amino-4-methyl-N-[3-(methylsulfonylmethyl)phenyl]pentanamide
SMILESCC(C)C[C@H](N)C(=O)Nc1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C14H22N2O3S/c1-10(2)7-13(15)14(17)16-12-6-4-5-11(8-12)9-20(3,18)19/h4-6,8,10,13H,7,9,15H2,1-3H3,(H,16,17)/t13-/m0/s1
InChIKeyGFGRARFJNNFEHQ-ZDUSSCGKSA-N
XLogP1.54
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(3-aminophenyl)-4-methylpentanamide
CID 110482503
2-amino-N-[3-[(dimethylamino)methyl]phenyl]-4-methylpentanamide
CID 43704239
3-amino-2-methyl-N-[3-(methylsulfonylmethyl)phenyl]-3-phenylpropanamide
CID 86813957
(2S)-2-amino-4-methyl-N-(3-methylphenyl)pentanamide
CID 22691033
2-amino-N-(3-ethynylphenyl)-4-methylpentanamide
CID 24698325
(2S)-2-amino-4-methyl-N-[4-(sulfamoylmethyl)phenyl]pentanamide;hydrochloride
CID 119701898
(2R)-2-amino-4-methyl-N-[3-(2-methylpropoxy)phenyl]pentanamide
CID 39378942
(2S)-2-amino-4-methyl-N-(4-methylsulfonylphenyl)pentanamide
CID 61148804
(2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]butanamide;hydrochloride
CID 119324021
(2S)-2-amino-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-4-methylpentanamide
CID 119805291
3-(methylsulfonylmethyl)-N-prop-1-en-2-ylaniline
CID 163663288
(2S)-2-amino-4-methyl-N-(3-pyrrolidin-1-ylphenyl)pentanamide
CID 61179793

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-N-[3-(methylsulfonylmethyl)phenyl]pentanamide?
The IUPAC name of (2S)-2-amino-4-methyl-N-[3-(methylsulfonylmethyl)phenyl]pentanamide (CID 119756858) is (2S)-2-amino-4-methyl-N-[3-(methylsulfonylmethyl)phenyl]pentanamide.
What is the SMILES notation for (2S)-2-amino-4-methyl-N-[3-(methylsulfonylmethyl)phenyl]pentanamide?
The canonical SMILES for (2S)-2-amino-4-methyl-N-[3-(methylsulfonylmethyl)phenyl]pentanamide is CC(C)C[C@H](N)C(=O)Nc1cccc(CS(C)(=O)=O)c1.
What is the InChIKey of (2S)-2-amino-4-methyl-N-[3-(methylsulfonylmethyl)phenyl]pentanamide?
The InChIKey is GFGRARFJNNFEHQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-10(2)7-13(15)14(17)16-12-6-4-5-11(8-12)9-20(3,18)19/h4-6,8,10,13H,7,9,15H2,1-3H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-4-methyl-N-[3-(methylsulfonylmethyl)phenyl]pentanamide?
(2S)-2-amino-4-methyl-N-[3-(methylsulfonylmethyl)phenyl]pentanamide has a molecular weight of 298.41 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-N-[3-(methylsulfonylmethyl)phenyl]pentanamide is sourced from PubChem (CID 119756858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).