(3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C14H18ClNO6S — CID 90891648

IUPAC(3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO6S/c1-14(2,3)22-13(19)11(8-12(17)18)16-23(20,21)10-6-4-9(15)5-7-10/h4-7,11,16H,8H2,1-3H3,(H,17,18)/t11-/m1/s1
InChIKeySFHCVWORLBLGAC-LLVKDONJSA-N
MW363.82 g/mol
LogP1.80
Rot. Bonds6

About (3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 90891648) has the molecular formula C14H18ClNO6S and a molecular weight of 363.82 g/mol. Its IUPAC name is (3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID90891648
Molecular FormulaC14H18ClNO6S
Molecular Weight363.82 g/mol
Exact Mass363.05
IUPAC Name(3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO6S/c1-14(2,3)22-13(19)11(8-12(17)18)16-23(20,21)10-6-4-9(15)5-7-10/h4-7,11,16H,8H2,1-3H3,(H,17,18)/t11-/m1/s1
InChIKeySFHCVWORLBLGAC-LLVKDONJSA-N
XLogP1.80
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
CID 141070873
tert-butyl 4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 75113060
4-(benzenesulfonamido)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 22975704
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
tert-butyl 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 57223837
3-amino-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 18328781
tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-3-hydroxypropanoate;tert-butyl (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate
CID 158677698
(3R)-3-[(3,4-dichlorophenyl)sulfonylamino]-4-ethoxy-4-oxobutanoic acid
CID 154155939
methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate
CID 2765031
3-chloro-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 21236350
tert-butyl (2S)-2-(benzenesulfonamido)-3-(propylamino)propanoate
CID 57187160
tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate
CID 67590480

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 90891648) is (3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is SFHCVWORLBLGAC-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18ClNO6S/c1-14(2,3)22-13(19)11(8-12(17)18)16-23(20,21)10-6-4-9(15)5-7-10/h4-7,11,16H,8H2,1-3H3,(H,17,18)/t11-/m1/s1.
What are the key properties of (3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 363.82 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 90891648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).