(2S)-3-[4-(1-fluoro-3-hydroxypropan-2-yl)oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid

C27H31FN6O8S2 — CID 25176952

IUPAC(2S)-3-[4-(1-fluoro-3-hydroxypropan-2-yl)oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid
SMILESCC(C)[C@H](C(=O)N[C@@H](Cc1ccc(OC(CO)CF)cc1)C(=O)O)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1
InChIInChI=1S/C27H31FN6O8S2/c1-15(2)24(25(36)30-22(26(37)38)9-16-3-5-18(6-4-16)42-20(11-28)13-35)34-12-17(32-33-34)14-41-19-7-8-21-23(10-19)43-27(31-21)44(29,39)40/h3-8,10,12,15,20,22,24,35H,9,11,13-14H2,1-2H3,(H,30,36)(H,37,38)(H2,29,39,40)/t20?,22-,24+/m0/s1
InChIKeyXYRMLCSGNITNSC-GBGBMPJPSA-N
MW650.71 g/mol
LogP1.83
Rot. Bonds15

About (2S)-3-[4-(1-fluoro-3-hydroxypropan-2-yl)oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid

(2S)-3-[4-(1-fluoro-3-hydroxypropan-2-yl)oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid (PubChem CID 25176952) has the molecular formula C27H31FN6O8S2 and a molecular weight of 650.71 g/mol. Its IUPAC name is (2S)-3-[4-(1-fluoro-3-hydroxypropan-2-yl)oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(1-fluoro-3-hydroxypropan-2-yl)oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid
PubChem CID25176952
Molecular FormulaC27H31FN6O8S2
Molecular Weight650.71 g/mol
Exact Mass650.16
IUPAC Name(2S)-3-[4-(1-fluoro-3-hydroxypropan-2-yl)oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid
SMILESCC(C)[C@H](C(=O)N[C@@H](Cc1ccc(OC(CO)CF)cc1)C(=O)O)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1
InChIInChI=1S/C27H31FN6O8S2/c1-15(2)24(25(36)30-22(26(37)38)9-16-3-5-18(6-4-16)42-20(11-28)13-35)34-12-17(32-33-34)14-41-19-7-8-21-23(10-19)43-27(31-21)44(29,39)40/h3-8,10,12,15,20,22,24,35H,9,11,13-14H2,1-2H3,(H,30,36)(H,37,38)(H2,29,39,40)/t20?,22-,24+/m0/s1
InChIKeyXYRMLCSGNITNSC-GBGBMPJPSA-N
XLogP1.83
TPSA208.85 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.71
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2S)-3-[4-(1-fluoro-3-hydroxypropan-2-yl)oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[4-[(2S)-1-fluoro-3-hydroxypropan-2-yl]oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid
CID 68797020
2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-phenylpropanoic acid
CID 68764232
2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 68764308
2-[[3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 68764310
ethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]butanoate
CID 140536433
N-benzyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide
CID 68764404
3-methyl-N-(4-phenylphenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide
CID 59552511
(2S)-N-cyclohexyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide
CID 25177875
3-methyl-N-(pyridin-2-ylmethyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide
CID 68765238
2-[[3-(4-fluorophenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[[3-(2-hydroxyethoxy)phenyl]methoxy]propanoic acid
CID 59552592
(2S)-3-[4-(2-aminoethoxy)phenyl]-2-[[(2S)-2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-methylbutanoyl]amino]propanoic acid
CID 59248177
methyl (2S)-2-[[(2S)-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 68765526

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(1-fluoro-3-hydroxypropan-2-yl)oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(1-fluoro-3-hydroxypropan-2-yl)oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid (CID 25176952) is (2S)-3-[4-(1-fluoro-3-hydroxypropan-2-yl)oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(1-fluoro-3-hydroxypropan-2-yl)oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(1-fluoro-3-hydroxypropan-2-yl)oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid is CC(C)[C@H](C(=O)N[C@@H](Cc1ccc(OC(CO)CF)cc1)C(=O)O)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1.
What is the InChIKey of (2S)-3-[4-(1-fluoro-3-hydroxypropan-2-yl)oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid?
The InChIKey is XYRMLCSGNITNSC-GBGBMPJPSA-N. The full InChI is InChI=1S/C27H31FN6O8S2/c1-15(2)24(25(36)30-22(26(37)38)9-16-3-5-18(6-4-16)42-20(11-28)13-35)34-12-17(32-33-34)14-41-19-7-8-21-23(10-19)43-27(31-21)44(29,39)40/h3-8,10,12,15,20,22,24,35H,9,11,13-14H2,1-2H3,(H,30,36)(H,37,38)(H2,29,39,40)/t20?,22-,24+/m0/s1.
What are the key properties of (2S)-3-[4-(1-fluoro-3-hydroxypropan-2-yl)oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid?
(2S)-3-[4-(1-fluoro-3-hydroxypropan-2-yl)oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid has a molecular weight of 650.71 g/mol, XLogP of 1.83, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(1-fluoro-3-hydroxypropan-2-yl)oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid is sourced from PubChem (CID 25176952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).