(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]pentanoic acid

C17H16F3N3O7S — CID 175893836

IUPAC(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]pentanoic acid
SMILESO=C(O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C17H16F3N3O7S/c18-17(19,20)30-8-1-2-9-11(7-8)31-16(22-9)23-15(29)10(3-5-13(25)26)21-12(24)4-6-14(27)28/h1-2,7,10H,3-6H2,(H,21,24)(H,25,26)(H,27,28)(H,22,23,29)/t10-/m0/s1
InChIKeyCYFCJCZSJDRINW-JTQLQIEISA-N
MW463.39 g/mol
LogP2.35
Rot. Bonds10

About (4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]pentanoic acid

(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]pentanoic acid (PubChem CID 175893836) has the molecular formula C17H16F3N3O7S and a molecular weight of 463.39 g/mol. Its IUPAC name is (4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]pentanoic acid
PubChem CID175893836
Molecular FormulaC17H16F3N3O7S
Molecular Weight463.39 g/mol
Exact Mass463.07
IUPAC Name(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]pentanoic acid
SMILESO=C(O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C17H16F3N3O7S/c18-17(19,20)30-8-1-2-9-11(7-8)31-16(22-9)23-15(29)10(3-5-13(25)26)21-12(24)4-6-14(27)28/h1-2,7,10H,3-6H2,(H,21,24)(H,25,26)(H,27,28)(H,22,23,29)/t10-/m0/s1
InChIKeyCYFCJCZSJDRINW-JTQLQIEISA-N
XLogP2.35
TPSA154.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]pentanoic acid with MolForge

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Related Compounds

2-acetamido-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 78166694
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride
CID 119275202
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
1-amino-N-[1-oxo-3-phenyl-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propan-2-yl]cyclopropane-1-carboxamide
CID 122624931
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butan-2-yl]benzamide
CID 55453252
2-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122625103
[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate
CID 122625133
4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid
CID 171905318
4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 122656794
2-(methylamino)-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122624882

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]pentanoic acid?
The IUPAC name of (4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]pentanoic acid (CID 175893836) is (4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]pentanoic acid.
What is the SMILES notation for (4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]pentanoic acid?
The canonical SMILES for (4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]pentanoic acid is O=C(O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of (4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]pentanoic acid?
The InChIKey is CYFCJCZSJDRINW-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16F3N3O7S/c18-17(19,20)30-8-1-2-9-11(7-8)31-16(22-9)23-15(29)10(3-5-13(25)26)21-12(24)4-6-14(27)28/h1-2,7,10H,3-6H2,(H,21,24)(H,25,26)(H,27,28)(H,22,23,29)/t10-/m0/s1.
What are the key properties of (4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]pentanoic acid?
(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]pentanoic acid has a molecular weight of 463.39 g/mol, XLogP of 2.35, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]pentanoic acid is sourced from PubChem (CID 175893836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).