(2R)-2-[2,4-bis(methylsulfonyl)anilino]-4-methylpentanoic acid

C14H21NO6S2 — CID 122049106

IUPAC(2R)-2-[2,4-bis(methylsulfonyl)anilino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](Nc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)C(=O)O
InChIInChI=1S/C14H21NO6S2/c1-9(2)7-12(14(16)17)15-11-6-5-10(22(3,18)19)8-13(11)23(4,20)21/h5-6,8-9,12,15H,7H2,1-4H3,(H,16,17)/t12-/m1/s1
InChIKeyNDXHIVBVFLSUTM-GFCCVEGCSA-N
MW363.46 g/mol
LogP1.40
Rot. Bonds7

About (2R)-2-[2,4-bis(methylsulfonyl)anilino]-4-methylpentanoic acid

(2R)-2-[2,4-bis(methylsulfonyl)anilino]-4-methylpentanoic acid (PubChem CID 122049106) has the molecular formula C14H21NO6S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (2R)-2-[2,4-bis(methylsulfonyl)anilino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[2,4-bis(methylsulfonyl)anilino]-4-methylpentanoic acid
PubChem CID122049106
Molecular FormulaC14H21NO6S2
Molecular Weight363.46 g/mol
Exact Mass363.08
IUPAC Name(2R)-2-[2,4-bis(methylsulfonyl)anilino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](Nc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)C(=O)O
InChIInChI=1S/C14H21NO6S2/c1-9(2)7-12(14(16)17)15-11-6-5-10(22(3,18)19)8-13(11)23(4,20)21/h5-6,8-9,12,15H,7H2,1-4H3,(H,16,17)/t12-/m1/s1
InChIKeyNDXHIVBVFLSUTM-GFCCVEGCSA-N
XLogP1.40
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[2,4-bis(methylsulfonyl)anilino]-3,3-dimethylbutan-1-ol
CID 96504192
(2R)-2-(2-fluoro-4-methylsulfonylanilino)-3-methylbutanoic acid
CID 122050702
4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid
CID 122062681
2-(2-bromo-4-methylanilino)-4-methylpentanoic acid
CID 82135184
(2R)-2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 80755904
2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid
CID 55133626
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid
CID 65482829
(2R)-4-methyl-2-[(2-methylsulfonylbenzoyl)amino]pentanoic acid
CID 41119776
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid
CID 63749513
N-(dicyclopentylmethyl)-2,4-bis(methylsulfonyl)aniline
CID 133306325
2-(2-methylsulfonylanilino)-3-phenylpropanoic acid
CID 70086717
(2R)-2-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]-4-methylpentanoic acid
CID 119363039

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2,4-bis(methylsulfonyl)anilino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[2,4-bis(methylsulfonyl)anilino]-4-methylpentanoic acid (CID 122049106) is (2R)-2-[2,4-bis(methylsulfonyl)anilino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[2,4-bis(methylsulfonyl)anilino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[2,4-bis(methylsulfonyl)anilino]-4-methylpentanoic acid is CC(C)C[C@@H](Nc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)C(=O)O.
What is the InChIKey of (2R)-2-[2,4-bis(methylsulfonyl)anilino]-4-methylpentanoic acid?
The InChIKey is NDXHIVBVFLSUTM-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21NO6S2/c1-9(2)7-12(14(16)17)15-11-6-5-10(22(3,18)19)8-13(11)23(4,20)21/h5-6,8-9,12,15H,7H2,1-4H3,(H,16,17)/t12-/m1/s1.
What are the key properties of (2R)-2-[2,4-bis(methylsulfonyl)anilino]-4-methylpentanoic acid?
(2R)-2-[2,4-bis(methylsulfonyl)anilino]-4-methylpentanoic acid has a molecular weight of 363.46 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2,4-bis(methylsulfonyl)anilino]-4-methylpentanoic acid is sourced from PubChem (CID 122049106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).