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

C26H23F2N3O4S — CID 11519108

IUPAC(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)cc1OC)C(=O)O
InChIInChI=1S/C26H23F2N3O4S/c1-3-4-21(25(33)34)29-24(32)17-8-5-15(12-22(17)35-2)14-6-9-19(18(28)11-14)30-26-31-20-10-7-16(27)13-23(20)36-26/h5-13,21H,3-4H2,1-2H3,(H,29,32)(H,30,31)(H,33,34)/t21-/m0/s1
InChIKeyXLAUTBMSNWCWEI-NRFANRHFSA-N
MW511.55 g/mol
LogP5.98
Rot. Bonds9

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

(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]pentanoic acid (PubChem CID 11519108) has the molecular formula C26H23F2N3O4S and a molecular weight of 511.55 g/mol. Its IUPAC name is (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]pentanoic acid
PubChem CID11519108
Molecular FormulaC26H23F2N3O4S
Molecular Weight511.55 g/mol
Exact Mass511.14
IUPAC Name(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)cc1OC)C(=O)O
InChIInChI=1S/C26H23F2N3O4S/c1-3-4-21(25(33)34)29-24(32)17-8-5-15(12-22(17)35-2)14-6-9-19(18(28)11-14)30-26-31-20-10-7-16(27)13-23(20)36-26/h5-13,21H,3-4H2,1-2H3,(H,29,32)(H,30,31)(H,33,34)/t21-/m0/s1
InChIKeyXLAUTBMSNWCWEI-NRFANRHFSA-N
XLogP5.98
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 55.98
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]pentanoic acid?
The IUPAC name of (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]pentanoic acid (CID 11519108) is (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]pentanoic 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]pentanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]pentanoic acid is CCC[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)cc1OC)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]pentanoic acid?
The InChIKey is XLAUTBMSNWCWEI-NRFANRHFSA-N. The full InChI is InChI=1S/C26H23F2N3O4S/c1-3-4-21(25(33)34)29-24(32)17-8-5-15(12-22(17)35-2)14-6-9-19(18(28)11-14)30-26-31-20-10-7-16(27)13-23(20)36-26/h5-13,21H,3-4H2,1-2H3,(H,29,32)(H,30,31)(H,33,34)/t21-/m0/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]pentanoic acid?
(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]pentanoic acid has a molecular weight of 511.55 g/mol, XLogP of 5.98, 9 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]pentanoic acid is sourced from PubChem (CID 11519108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).