(2R)-2-[[4-(methanesulfonamido)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-4-methylpentanoic acid

C19H25N3O6S2 — CID 169003191

IUPAC(2R)-2-[[4-(methanesulfonamido)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C19H25N3O6S2/c1-14(2)11-18(19(23)24)22(13-15-5-4-10-20-12-15)30(27,28)17-8-6-16(7-9-17)21-29(3,25)26/h4-10,12,14,18,21H,11,13H2,1-3H3,(H,23,24)/t18-/m1/s1
InChIKeyFTROYCHKHGBYIH-GOSISDBHSA-N
MW455.56 g/mol
LogP2.14
Rot. Bonds10

About (2R)-2-[[4-(methanesulfonamido)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-4-methylpentanoic acid

(2R)-2-[[4-(methanesulfonamido)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-4-methylpentanoic acid (PubChem CID 169003191) has the molecular formula C19H25N3O6S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is (2R)-2-[[4-(methanesulfonamido)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(methanesulfonamido)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-4-methylpentanoic acid
PubChem CID169003191
Molecular FormulaC19H25N3O6S2
Molecular Weight455.56 g/mol
Exact Mass455.12
IUPAC Name(2R)-2-[[4-(methanesulfonamido)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C19H25N3O6S2/c1-14(2)11-18(19(23)24)22(13-15-5-4-10-20-12-15)30(27,28)17-8-6-16(7-9-17)21-29(3,25)26/h4-10,12,14,18,21H,11,13H2,1-3H3,(H,23,24)/t18-/m1/s1
InChIKeyFTROYCHKHGBYIH-GOSISDBHSA-N
XLogP2.14
TPSA133.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-hydroxy-2-[[4-(methanesulfonamido)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-4-methylpentanamide
CID 170383532
(2S)-N-hydroxy-2-[(4-hydroxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-4-methylpentanamide
CID 170380866
4-[[(2R)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]benzamide
CID 170383838
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22907064
(2R)-2-[[4-(dimethylamino)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid
CID 23657693
(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide
CID 89136697
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-phenylpropanamide
CID 170380842
(2R)-N-hydroxy-2-[(4-hydroxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
CID 91799153
(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(methylaminomethyl)phenyl]methyl]amino]-4-methylpentanoic acid
CID 154081171
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide
CID 89137426
(2S)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pentanamide
CID 177375287
4-(hydroxymethyl)-N-(1-hydroxy-4-methyl-2-oxopentan-3-yl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 163928939

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(methanesulfonamido)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[4-(methanesulfonamido)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-4-methylpentanoic acid (CID 169003191) is (2R)-2-[[4-(methanesulfonamido)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[4-(methanesulfonamido)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[4-(methanesulfonamido)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-[[4-(methanesulfonamido)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-4-methylpentanoic acid?
The InChIKey is FTROYCHKHGBYIH-GOSISDBHSA-N. The full InChI is InChI=1S/C19H25N3O6S2/c1-14(2)11-18(19(23)24)22(13-15-5-4-10-20-12-15)30(27,28)17-8-6-16(7-9-17)21-29(3,25)26/h4-10,12,14,18,21H,11,13H2,1-3H3,(H,23,24)/t18-/m1/s1.
What are the key properties of (2R)-2-[[4-(methanesulfonamido)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-4-methylpentanoic acid?
(2R)-2-[[4-(methanesulfonamido)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-4-methylpentanoic acid has a molecular weight of 455.56 g/mol, XLogP of 2.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(methanesulfonamido)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 169003191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).