(2S,3S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylpentanoic acid

C27H23F4N3O4S — CID 59385276

IUPAC(2S,3S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(OC(F)(F)F)cc4s3)c(F)c2)cc1)C(=O)O
InChIInChI=1S/C27H23F4N3O4S/c1-3-14(2)23(25(36)37)34-24(35)16-6-4-15(5-7-16)17-8-10-20(19(28)12-17)32-26-33-21-11-9-18(13-22(21)39-26)38-27(29,30)31/h4-14,23H,3H2,1-2H3,(H,32,33)(H,34,35)(H,36,37)/t14-,23-/m0/s1
InChIKeyDHOIBAAHFFWZSR-PSLXWICFSA-N
MW561.56 g/mol
LogP6.97
Rot. Bonds9

About (2S,3S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylpentanoic acid (PubChem CID 59385276) has the molecular formula C27H23F4N3O4S and a molecular weight of 561.56 g/mol. Its IUPAC name is (2S,3S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylpentanoic acid
PubChem CID59385276
Molecular FormulaC27H23F4N3O4S
Molecular Weight561.56 g/mol
Exact Mass561.13
IUPAC Name(2S,3S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(OC(F)(F)F)cc4s3)c(F)c2)cc1)C(=O)O
InChIInChI=1S/C27H23F4N3O4S/c1-3-14(2)23(25(36)37)34-24(35)16-6-4-15(5-7-16)17-8-10-20(19(28)12-17)32-26-33-21-11-9-18(13-22(21)39-26)38-27(29,30)31/h4-14,23H,3H2,1-2H3,(H,32,33)(H,34,35)(H,36,37)/t14-,23-/m0/s1
InChIKeyDHOIBAAHFFWZSR-PSLXWICFSA-N
XLogP6.97
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.56
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59385332
(2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]propanoic acid;methane
CID 157351343
(2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]propanoic acid
CID 59385233
(2S)-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 58397518
(2,2,2-trifluoroacetyl) (2S)-2-[[4-[4-[(7-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-3-fluorophenyl]benzoyl]amino]-3-methylbutanoate
CID 87288073
3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 87359868
1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
CID 58397695
(2S)-4,4,4-trifluoro-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]butanoic acid
CID 59009702
5-oxo-2-(2-phenylethyl)-5-[4-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]pentanoic acid
CID 88902780
3-methyl-2-[(4-propan-2-yloxybenzoyl)amino]pentanoic acid
CID 43092234
3-hydroxy-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoic acid
CID 127049610
1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
CID 58397699

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylpentanoic acid (CID 59385276) is (2S,3S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(OC(F)(F)F)cc4s3)c(F)c2)cc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylpentanoic acid?
The InChIKey is DHOIBAAHFFWZSR-PSLXWICFSA-N. The full InChI is InChI=1S/C27H23F4N3O4S/c1-3-14(2)23(25(36)37)34-24(35)16-6-4-15(5-7-16)17-8-10-20(19(28)12-17)32-26-33-21-11-9-18(13-22(21)39-26)38-27(29,30)31/h4-14,23H,3H2,1-2H3,(H,32,33)(H,34,35)(H,36,37)/t14-,23-/m0/s1.
What are the key properties of (2S,3S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylpentanoic acid has a molecular weight of 561.56 g/mol, XLogP of 6.97, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 59385276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).