(2S)-2-amino-N-[4-(methanesulfonamido)phenyl]-3-methylpentanamide

C13H21N3O3S — CID 61173370

IUPAC(2S)-2-amino-N-[4-(methanesulfonamido)phenyl]-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)Nc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C13H21N3O3S/c1-4-9(2)12(14)13(17)15-10-5-7-11(8-6-10)16-20(3,18)19/h5-9,12,16H,4,14H2,1-3H3,(H,15,17)/t9?,12-/m0/s1
InChIKeyUBONOUDAMRNHSN-ACGXKRRESA-N
MW299.40 g/mol
LogP1.37
Rot. Bonds6

About (2S)-2-amino-N-[4-(methanesulfonamido)phenyl]-3-methylpentanamide

(2S)-2-amino-N-[4-(methanesulfonamido)phenyl]-3-methylpentanamide (PubChem CID 61173370) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(methanesulfonamido)phenyl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(methanesulfonamido)phenyl]-3-methylpentanamide
PubChem CID61173370
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name(2S)-2-amino-N-[4-(methanesulfonamido)phenyl]-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)Nc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C13H21N3O3S/c1-4-9(2)12(14)13(17)15-10-5-7-11(8-6-10)16-20(3,18)19/h5-9,12,16H,4,14H2,1-3H3,(H,15,17)/t9?,12-/m0/s1
InChIKeyUBONOUDAMRNHSN-ACGXKRRESA-N
XLogP1.37
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-3-methylpentanamide
CID 61172500
(2S,3S)-2-amino-3-methyl-N-(4-methylsulfonylphenyl)pentanamide
CID 61148897
(2S)-2-amino-N-(4-iodophenyl)-3-methylpentanamide
CID 61173167
2-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3-methylpentanamide
CID 43711077
(2S,3S)-2-amino-N-(4-bromophenyl)-3-methylpentanamide
CID 42313538
(2S)-2-amino-N-(4-chlorophenyl)-3-methylpentanamide
CID 22690865
(2S)-2-amino-N-[4-(ethylsulfamoyl)phenyl]-3-methylpentanamide
CID 61172487
2-amino-N-[4-(ethylsulfamoyl)phenyl]-3-methylpentanamide
CID 43711022
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
(2S)-2-amino-N-(4-tert-butylphenyl)-3-methylpentanamide
CID 22690860

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-(methanesulfonamido)phenyl]-3-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[4-(methanesulfonamido)phenyl]-3-methylpentanamide (CID 61173370) is (2S)-2-amino-N-[4-(methanesulfonamido)phenyl]-3-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-(methanesulfonamido)phenyl]-3-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[4-(methanesulfonamido)phenyl]-3-methylpentanamide is CCC(C)[C@H](N)C(=O)Nc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-(methanesulfonamido)phenyl]-3-methylpentanamide?
The InChIKey is UBONOUDAMRNHSN-ACGXKRRESA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-4-9(2)12(14)13(17)15-10-5-7-11(8-6-10)16-20(3,18)19/h5-9,12,16H,4,14H2,1-3H3,(H,15,17)/t9?,12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-(methanesulfonamido)phenyl]-3-methylpentanamide?
(2S)-2-amino-N-[4-(methanesulfonamido)phenyl]-3-methylpentanamide has a molecular weight of 299.40 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-(methanesulfonamido)phenyl]-3-methylpentanamide is sourced from PubChem (CID 61173370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).