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

C26H23F2N3O4S — CID 11497150

IUPAC(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid
SMILESCOc1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)ccc1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C26H23F2N3O4S/c1-13(2)23(25(33)34)31-24(32)17-7-4-15(11-21(17)35-3)14-5-8-19(18(28)10-14)29-26-30-20-9-6-16(27)12-22(20)36-26/h4-13,23H,1-3H3,(H,29,30)(H,31,32)(H,33,34)/t23-/m0/s1
InChIKeyWMXPSIISJQOTQN-QHCPKHFHSA-N
MW511.55 g/mol
LogP5.83
Rot. Bonds8

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

(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid (PubChem CID 11497150) 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]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid
PubChem CID11497150
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]-3-methylbutanoic acid
SMILESCOc1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)ccc1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C26H23F2N3O4S/c1-13(2)23(25(33)34)31-24(32)17-7-4-15(11-21(17)35-3)14-5-8-19(18(28)10-14)29-26-30-20-9-6-16(27)12-22(20)36-26/h4-13,23H,1-3H3,(H,29,30)(H,31,32)(H,33,34)/t23-/m0/s1
InChIKeyWMXPSIISJQOTQN-QHCPKHFHSA-N
XLogP5.83
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 55.83
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-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid (CID 11497150) is (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic 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-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid is COc1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)ccc1C(=O)N[C@H](C(=O)O)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-methylbutanoic acid?
The InChIKey is WMXPSIISJQOTQN-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H23F2N3O4S/c1-13(2)23(25(33)34)31-24(32)17-7-4-15(11-21(17)35-3)14-5-8-19(18(28)10-14)29-26-30-20-9-6-16(27)12-22(20)36-26/h4-13,23H,1-3H3,(H,29,30)(H,31,32)(H,33,34)/t23-/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]-3-methylbutanoic acid?
(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid has a molecular weight of 511.55 g/mol, XLogP of 5.83, 8 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-methylbutanoic acid is sourced from PubChem (CID 11497150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).