(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3,3-dimethylbutanoic acid

C27H25F2N3O4S — CID 11692192

IUPAC(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3,3-dimethylbutanoic acid
SMILESCOc1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)ccc1C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C27H25F2N3O4S/c1-27(2,3)23(25(34)35)32-24(33)17-8-5-15(12-21(17)36-4)14-6-9-19(18(29)11-14)30-26-31-20-10-7-16(28)13-22(20)37-26/h5-13,23H,1-4H3,(H,30,31)(H,32,33)(H,34,35)/t23-/m1/s1
InChIKeyMURKIJTWKYTGGW-HSZRJFAPSA-N
MW525.58 g/mol
LogP6.22
Rot. Bonds7

About (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3,3-dimethylbutanoic acid

(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 11692192) has the molecular formula C27H25F2N3O4S and a molecular weight of 525.58 g/mol. Its IUPAC name is (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3,3-dimethylbutanoic acid
PubChem CID11692192
Molecular FormulaC27H25F2N3O4S
Molecular Weight525.58 g/mol
Exact Mass525.15
IUPAC Name(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3,3-dimethylbutanoic acid
SMILESCOc1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)ccc1C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C27H25F2N3O4S/c1-27(2,3)23(25(34)35)32-24(33)17-8-5-15(12-21(17)36-4)14-6-9-19(18(29)11-14)30-26-31-20-10-7-16(28)13-22(20)37-26/h5-13,23H,1-4H3,(H,30,31)(H,32,33)(H,34,35)/t23-/m1/s1
InChIKeyMURKIJTWKYTGGW-HSZRJFAPSA-N
XLogP6.22
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3,3-dimethylbutanoic acid (CID 11692192) is (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3,3-dimethylbutanoic acid is COc1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)ccc1C(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is MURKIJTWKYTGGW-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H25F2N3O4S/c1-27(2,3)23(25(34)35)32-24(33)17-8-5-15(12-21(17)36-4)14-6-9-19(18(29)11-14)30-26-31-20-10-7-16(28)13-22(20)37-26/h5-13,23H,1-4H3,(H,30,31)(H,32,33)(H,34,35)/t23-/m1/s1.
What are the key properties of (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3,3-dimethylbutanoic acid?
(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 525.58 g/mol, XLogP of 6.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 11692192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).