(2R)-2-[[4-(dimethylamino)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid

C19H25N3O4S — CID 23657693

IUPAC(2R)-2-[[4-(dimethylamino)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C19H25N3O4S/c1-14(2)18(19(23)24)22(13-15-6-5-11-20-12-15)27(25,26)17-9-7-16(8-10-17)21(3)4/h5-12,14,18H,13H2,1-4H3,(H,23,24)/t18-/m1/s1
InChIKeyKQETYUCEHSARIO-GOSISDBHSA-N
MW391.49 g/mol
LogP2.45
Rot. Bonds8

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

(2R)-2-[[4-(dimethylamino)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid (PubChem CID 23657693) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is (2R)-2-[[4-(dimethylamino)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(dimethylamino)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid
PubChem CID23657693
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name(2R)-2-[[4-(dimethylamino)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C19H25N3O4S/c1-14(2)18(19(23)24)22(13-15-6-5-11-20-12-15)27(25,26)17-9-7-16(8-10-17)21(3)4/h5-12,14,18H,13H2,1-4H3,(H,23,24)/t18-/m1/s1
InChIKeyKQETYUCEHSARIO-GOSISDBHSA-N
XLogP2.45
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[4-(dimethylamino)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid with MolForge

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Related Compounds

4-(hydroxymethyl)-N-(1-hydroxy-4-methyl-2-oxopentan-3-yl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 163928939
(2R)-N-hydroxy-2-[(4-hydroxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
CID 91799153
(2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-N-oxobutanamide
CID 23585918
2-[cyclopropylsulfamoyl(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid
CID 154840056
N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide;hydrochloride
CID 22907040
(2R)-N-(111C)methoxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
CID 10971531
(2R)-2-[(4-ethoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-N-hydroxy-3-methylbutanamide;hydrochloride
CID 22856296
methyl 4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]benzoate
CID 69449216
(2R)-N-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
CID 22859998
(2R)-2-[[4-(methanesulfonamido)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-4-methylpentanoic acid
CID 169003191
(2R)-2-[(7-ethoxynaphthalen-2-yl)sulfonyl-(pyridin-3-ylmethyl)amino]-N-hydroxy-3-methylbutanamide
CID 58256181
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide
CID 89137426

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(dimethylamino)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-(dimethylamino)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid (CID 23657693) is (2R)-2-[[4-(dimethylamino)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-(dimethylamino)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-(dimethylamino)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid is CC(C)[C@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of (2R)-2-[[4-(dimethylamino)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid?
The InChIKey is KQETYUCEHSARIO-GOSISDBHSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-14(2)18(19(23)24)22(13-15-6-5-11-20-12-15)27(25,26)17-9-7-16(8-10-17)21(3)4/h5-12,14,18H,13H2,1-4H3,(H,23,24)/t18-/m1/s1.
What are the key properties of (2R)-2-[[4-(dimethylamino)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid?
(2R)-2-[[4-(dimethylamino)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid has a molecular weight of 391.49 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(dimethylamino)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 23657693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).