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

C27H25F2N3O4S — CID 11555490

IUPAC(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)cc1OC)C(=O)O
InChIInChI=1S/C27H25F2N3O4S/c1-4-14(2)24(26(34)35)32-25(33)18-8-5-16(12-22(18)36-3)15-6-9-20(19(29)11-15)30-27-31-21-10-7-17(28)13-23(21)37-27/h5-14,24H,4H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)/t14?,24-/m0/s1
InChIKeyZZWOKKNRUGCWMA-UUTCKOJZSA-N
MW525.58 g/mol
LogP6.22
Rot. Bonds9

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

(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylpentanoic acid (PubChem CID 11555490) 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-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylpentanoic acid
PubChem CID11555490
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-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)cc1OC)C(=O)O
InChIInChI=1S/C27H25F2N3O4S/c1-4-14(2)24(26(34)35)32-25(33)18-8-5-16(12-22(18)36-3)15-6-9-20(19(29)11-15)30-27-31-21-10-7-17(28)13-23(21)37-27/h5-14,24H,4H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)/t14?,24-/m0/s1
InChIKeyZZWOKKNRUGCWMA-UUTCKOJZSA-N
XLogP6.22
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
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-methylpentanoic acid?
The IUPAC name of (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylpentanoic acid (CID 11555490) is (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylpentanoic 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-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylpentanoic acid is CCC(C)[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]-3-methylpentanoic acid?
The InChIKey is ZZWOKKNRUGCWMA-UUTCKOJZSA-N. The full InChI is InChI=1S/C27H25F2N3O4S/c1-4-14(2)24(26(34)35)32-25(33)18-8-5-16(12-22(18)36-3)15-6-9-20(19(29)11-15)30-27-31-21-10-7-17(28)13-23(21)37-27/h5-14,24H,4H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)/t14?,24-/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-methylpentanoic acid?
(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylpentanoic acid has a molecular weight of 525.58 g/mol, XLogP of 6.22, 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]-3-methylpentanoic acid is sourced from PubChem (CID 11555490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).