(2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid

C13H19NO4S — CID 122050364

IUPAC(2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid
SMILESCC[C@H](C)[C@H](Nc1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C13H19NO4S/c1-4-9(2)12(13(15)16)14-10-5-7-11(8-6-10)19(3,17)18/h5-9,12,14H,4H2,1-3H3,(H,15,16)/t9-,12-/m0/s1
InChIKeyXIUVTBBFRMYIJQ-CABZTGNLSA-N
MW285.37 g/mol
LogP2.00
Rot. Bonds6

About (2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid

(2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid (PubChem CID 122050364) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid
PubChem CID122050364
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name(2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid
SMILESCC[C@H](C)[C@H](Nc1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C13H19NO4S/c1-4-9(2)12(13(15)16)14-10-5-7-11(8-6-10)19(3,17)18/h5-9,12,14H,4H2,1-3H3,(H,15,16)/t9-,12-/m0/s1
InChIKeyXIUVTBBFRMYIJQ-CABZTGNLSA-N
XLogP2.00
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methylpentan-2-yl)-4-methylsulfonylaniline
CID 43201165
(2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid
CID 120964660
methyl 2-(4-methylsulfonylanilino)butanoate
CID 113292297
(2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid
CID 94161069
(2S,3S)-2-amino-3-methyl-N-(4-methylsulfonylphenyl)pentanamide
CID 61148897
2-methyl-N-(4-methylsulfonylphenyl)butanamide
CID 51331498
2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-3-methylpentanoic acid
CID 120686652
(2S,3S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 141408617
3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 16774130
(2S)-3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 61173413
(2S,3S)-3-methyl-2-[(2-methyl-4-pyridinyl)amino]pentanoic acid
CID 120964592
2-(4-fluoroanilino)-4-methoxy-3-methylbutanoic acid
CID 116502018

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid (CID 122050364) is (2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid is CC[C@H](C)[C@H](Nc1ccc(S(C)(=O)=O)cc1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid?
The InChIKey is XIUVTBBFRMYIJQ-CABZTGNLSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-4-9(2)12(13(15)16)14-10-5-7-11(8-6-10)19(3,17)18/h5-9,12,14H,4H2,1-3H3,(H,15,16)/t9-,12-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid?
(2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid has a molecular weight of 285.37 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid is sourced from PubChem (CID 122050364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).