(2S)-2-[7-chloro-6-(2-hydroxypropan-2-yl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-3-(6-fluoro-2,3-dimethylphenyl)butanoic acid

C23H27ClFNO6S — CID 171096382

IUPAC(2S)-2-[7-chloro-6-(2-hydroxypropan-2-yl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-3-(6-fluoro-2,3-dimethylphenyl)butanoic acid
SMILESCc1ccc(F)c(C(C)[C@@H](C(=O)O)N2CCOc3c(ccc(Cl)c3C(C)(C)O)S2(=O)=O)c1C
InChIInChI=1S/C23H27ClFNO6S/c1-12-6-8-16(25)18(13(12)2)14(3)20(22(27)28)26-10-11-32-21-17(33(26,30)31)9-7-15(24)19(21)23(4,5)29/h6-9,14,20,29H,10-11H2,1-5H3,(H,27,28)/t14?,20-/m0/s1
InChIKeyNINHCKSOOXLGOE-LGTGAQBVSA-N
MW499.99 g/mol
LogP3.96
Rot. Bonds5

About (2S)-2-[7-chloro-6-(2-hydroxypropan-2-yl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-3-(6-fluoro-2,3-dimethylphenyl)butanoic acid

(2S)-2-[7-chloro-6-(2-hydroxypropan-2-yl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-3-(6-fluoro-2,3-dimethylphenyl)butanoic acid (PubChem CID 171096382) has the molecular formula C23H27ClFNO6S and a molecular weight of 499.99 g/mol. Its IUPAC name is (2S)-2-[7-chloro-6-(2-hydroxypropan-2-yl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-3-(6-fluoro-2,3-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[7-chloro-6-(2-hydroxypropan-2-yl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-3-(6-fluoro-2,3-dimethylphenyl)butanoic acid
PubChem CID171096382
Molecular FormulaC23H27ClFNO6S
Molecular Weight499.99 g/mol
Exact Mass499.12
IUPAC Name(2S)-2-[7-chloro-6-(2-hydroxypropan-2-yl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-3-(6-fluoro-2,3-dimethylphenyl)butanoic acid
SMILESCc1ccc(F)c(C(C)[C@@H](C(=O)O)N2CCOc3c(ccc(Cl)c3C(C)(C)O)S2(=O)=O)c1C
InChIInChI=1S/C23H27ClFNO6S/c1-12-6-8-16(25)18(13(12)2)14(3)20(22(27)28)26-10-11-32-21-17(33(26,30)31)9-7-15(24)19(21)23(4,5)29/h6-9,14,20,29H,10-11H2,1-5H3,(H,27,28)/t14?,20-/m0/s1
InChIKeyNINHCKSOOXLGOE-LGTGAQBVSA-N
XLogP3.96
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.99
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[7-chloro-6-(2-hydroxypropan-2-yl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-3-(6-fluoro-2,3-dimethylphenyl)butanoic acid with MolForge

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Related Compounds

methyl (2S,3R)-2-(6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate
CID 171096767
(2S)-2-(7-chloro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanehydrazide
CID 167519240
methyl (2S,3R)-2-(6-chloro-4-methoxy-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate
CID 171096585
CID 171096400
CID 171096400
(2S)-3-(6-fluoro-2,3-dimethylphenyl)-2-[9-(methoxymethyl)-7-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]butanehydrazide
CID 171096577
5-[(1S,2R)-1-[7-chloro-8-(methoxymethyl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096402
6-chloro-2-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methylidene-3H-1,3,4-oxadiazol-5-yl)propyl]-4-(oxetan-3-ylmethyl)-3H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide
CID 171096639
5-[(1S,2R)-1-[6-chloro-4-(oxan-4-yl)-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096713
5-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-(trifluoromethyl)-2,3-dihydrochromene-8-sulfonamide
CID 155163239
5-[(1S,2R)-1-(6-chloro-4,7-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096538
5-[(1S,2R)-1-(6-chloro-3,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096359
2-amino-3-(6-fluoro-2,3-dimethylphenyl)-3-hydroxypropanoic acid
CID 138520335

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-chloro-6-(2-hydroxypropan-2-yl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-3-(6-fluoro-2,3-dimethylphenyl)butanoic acid?
The IUPAC name of (2S)-2-[7-chloro-6-(2-hydroxypropan-2-yl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-3-(6-fluoro-2,3-dimethylphenyl)butanoic acid (CID 171096382) is (2S)-2-[7-chloro-6-(2-hydroxypropan-2-yl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-3-(6-fluoro-2,3-dimethylphenyl)butanoic acid.
What is the SMILES notation for (2S)-2-[7-chloro-6-(2-hydroxypropan-2-yl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-3-(6-fluoro-2,3-dimethylphenyl)butanoic acid?
The canonical SMILES for (2S)-2-[7-chloro-6-(2-hydroxypropan-2-yl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-3-(6-fluoro-2,3-dimethylphenyl)butanoic acid is Cc1ccc(F)c(C(C)[C@@H](C(=O)O)N2CCOc3c(ccc(Cl)c3C(C)(C)O)S2(=O)=O)c1C.
What is the InChIKey of (2S)-2-[7-chloro-6-(2-hydroxypropan-2-yl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-3-(6-fluoro-2,3-dimethylphenyl)butanoic acid?
The InChIKey is NINHCKSOOXLGOE-LGTGAQBVSA-N. The full InChI is InChI=1S/C23H27ClFNO6S/c1-12-6-8-16(25)18(13(12)2)14(3)20(22(27)28)26-10-11-32-21-17(33(26,30)31)9-7-15(24)19(21)23(4,5)29/h6-9,14,20,29H,10-11H2,1-5H3,(H,27,28)/t14?,20-/m0/s1.
What are the key properties of (2S)-2-[7-chloro-6-(2-hydroxypropan-2-yl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-3-(6-fluoro-2,3-dimethylphenyl)butanoic acid?
(2S)-2-[7-chloro-6-(2-hydroxypropan-2-yl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-3-(6-fluoro-2,3-dimethylphenyl)butanoic acid has a molecular weight of 499.99 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-chloro-6-(2-hydroxypropan-2-yl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-3-(6-fluoro-2,3-dimethylphenyl)butanoic acid is sourced from PubChem (CID 171096382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).