5-[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid

C29H29FN2O4S — CID 159636017

IUPAC5-[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid
SMILESCC(C)[C@@H](COc1ccc(-c2nc3ccccc3s2)c(F)c1)Nc1ccc(C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C29H29FN2O4S/c1-18(2)25(31-20-12-10-19(11-13-20)26(33)7-5-9-28(34)35)17-36-21-14-15-22(23(30)16-21)29-32-24-6-3-4-8-27(24)37-29/h3-4,6,8,10-16,18,25,31H,5,7,9,17H2,1-2H3,(H,34,35)/t25-/m1/s1
InChIKeyMPTGGSDCASWEBB-RUZDIDTESA-N
MW520.63 g/mol
LogP7.06
Rot. Bonds12

About 5-[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid

5-[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid (PubChem CID 159636017) has the molecular formula C29H29FN2O4S and a molecular weight of 520.63 g/mol. Its IUPAC name is 5-[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid
PubChem CID159636017
Molecular FormulaC29H29FN2O4S
Molecular Weight520.63 g/mol
Exact Mass520.18
IUPAC Name5-[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid
SMILESCC(C)[C@@H](COc1ccc(-c2nc3ccccc3s2)c(F)c1)Nc1ccc(C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C29H29FN2O4S/c1-18(2)25(31-20-12-10-19(11-13-20)26(33)7-5-9-28(34)35)17-36-21-14-15-22(23(30)16-21)29-32-24-6-3-4-8-27(24)37-29/h3-4,6,8,10-16,18,25,31H,5,7,9,17H2,1-2H3,(H,34,35)/t25-/m1/s1
InChIKeyMPTGGSDCASWEBB-RUZDIDTESA-N
XLogP7.06
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid (CID 159636017) is 5-[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid is CC(C)[C@@H](COc1ccc(-c2nc3ccccc3s2)c(F)c1)Nc1ccc(C(=O)CCCC(=O)O)cc1.
What is the InChIKey of 5-[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid?
The InChIKey is MPTGGSDCASWEBB-RUZDIDTESA-N. The full InChI is InChI=1S/C29H29FN2O4S/c1-18(2)25(31-20-12-10-19(11-13-20)26(33)7-5-9-28(34)35)17-36-21-14-15-22(23(30)16-21)29-32-24-6-3-4-8-27(24)37-29/h3-4,6,8,10-16,18,25,31H,5,7,9,17H2,1-2H3,(H,34,35)/t25-/m1/s1.
What are the key properties of 5-[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid?
5-[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid has a molecular weight of 520.63 g/mol, XLogP of 7.06, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 159636017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).