(2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

C22H21F3N2O5 — CID 87334104

IUPAC(2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESO=C(NCCCC[C@H](NC(=O)C(F)(F)F)C(=O)O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21F3N2O5/c23-22(24,25)21(32)27-17(20(30)31)8-4-5-13-26-19(29)16-11-9-15(10-12-16)18(28)14-6-2-1-3-7-14/h1-3,6-7,9-12,17H,4-5,8,13H2,(H,26,29)(H,27,32)(H,30,31)/t17-/m0/s1
InChIKeyOOLGEGJJMXRGLZ-KRWDZBQOSA-N
MW450.41 g/mol
LogP2.95
Rot. Bonds10

About (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

(2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (PubChem CID 87334104) has the molecular formula C22H21F3N2O5 and a molecular weight of 450.41 g/mol. Its IUPAC name is (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
PubChem CID87334104
Molecular FormulaC22H21F3N2O5
Molecular Weight450.41 g/mol
Exact Mass450.14
IUPAC Name(2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESO=C(NCCCC[C@H](NC(=O)C(F)(F)F)C(=O)O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21F3N2O5/c23-22(24,25)21(32)27-17(20(30)31)8-4-5-13-26-19(29)16-11-9-15(10-12-16)18(28)14-6-2-1-3-7-14/h1-3,6-7,9-12,17H,4-5,8,13H2,(H,26,29)(H,27,32)(H,30,31)/t17-/m0/s1
InChIKeyOOLGEGJJMXRGLZ-KRWDZBQOSA-N
XLogP2.95
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(4-acetylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 142787581
(2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid
CID 14503337
5-oxo-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14390809
(2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14390812
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 166999411
(2R)-4-oxo-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 59018496
(2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid
CID 7010495
(2S)-2-[[(2S)-1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 102269400
(3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 102391267
methyl (2S)-3-[4-(3-benzamidopropoxy)-3,5-dichlorophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 86598318
5-(4-hydroxyphenyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 155195555
(2S)-2-[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoyl-hydroxyamino]pentanedioic acid
CID 89414826

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (CID 87334104) is (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is O=C(NCCCC[C@H](NC(=O)C(F)(F)F)C(=O)O)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The InChIKey is OOLGEGJJMXRGLZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21F3N2O5/c23-22(24,25)21(32)27-17(20(30)31)8-4-5-13-26-19(29)16-11-9-15(10-12-16)18(28)14-6-2-1-3-7-14/h1-3,6-7,9-12,17H,4-5,8,13H2,(H,26,29)(H,27,32)(H,30,31)/t17-/m0/s1.
What are the key properties of (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
(2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid has a molecular weight of 450.41 g/mol, XLogP of 2.95, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is sourced from PubChem (CID 87334104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).