methyl 2-[[(2S)-4-methyl-2-[[4-[4-(trifluoromethylsulfonyloxy)phenyl]benzoyl]amino]pentanoyl]amino]pentanoate

C26H31F3N2O7S — CID 58795442

IUPACmethyl 2-[[(2S)-4-methyl-2-[[4-[4-(trifluoromethylsulfonyloxy)phenyl]benzoyl]amino]pentanoyl]amino]pentanoate
SMILESCCCC(NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1)C(=O)OC
InChIInChI=1S/C26H31F3N2O7S/c1-5-6-21(25(34)37-4)30-24(33)22(15-16(2)3)31-23(32)19-9-7-17(8-10-19)18-11-13-20(14-12-18)38-39(35,36)26(27,28)29/h7-14,16,21-22H,5-6,15H2,1-4H3,(H,30,33)(H,31,32)/t21?,22-/m0/s1
InChIKeyONNGLXITTMYAPX-KEKNWZKVSA-N
MW572.60 g/mol
LogP4.18
Rot. Bonds12

About methyl 2-[[(2S)-4-methyl-2-[[4-[4-(trifluoromethylsulfonyloxy)phenyl]benzoyl]amino]pentanoyl]amino]pentanoate

methyl 2-[[(2S)-4-methyl-2-[[4-[4-(trifluoromethylsulfonyloxy)phenyl]benzoyl]amino]pentanoyl]amino]pentanoate (PubChem CID 58795442) has the molecular formula C26H31F3N2O7S and a molecular weight of 572.60 g/mol. Its IUPAC name is methyl 2-[[(2S)-4-methyl-2-[[4-[4-(trifluoromethylsulfonyloxy)phenyl]benzoyl]amino]pentanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-4-methyl-2-[[4-[4-(trifluoromethylsulfonyloxy)phenyl]benzoyl]amino]pentanoyl]amino]pentanoate
PubChem CID58795442
Molecular FormulaC26H31F3N2O7S
Molecular Weight572.60 g/mol
Exact Mass572.18
IUPAC Namemethyl 2-[[(2S)-4-methyl-2-[[4-[4-(trifluoromethylsulfonyloxy)phenyl]benzoyl]amino]pentanoyl]amino]pentanoate
SMILESCCCC(NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1)C(=O)OC
InChIInChI=1S/C26H31F3N2O7S/c1-5-6-21(25(34)37-4)30-24(33)22(15-16(2)3)31-23(32)19-9-7-17(8-10-19)18-11-13-20(14-12-18)38-39(35,36)26(27,28)29/h7-14,16,21-22H,5-6,15H2,1-4H3,(H,30,33)(H,31,32)/t21?,22-/m0/s1
InChIKeyONNGLXITTMYAPX-KEKNWZKVSA-N
XLogP4.18
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.60
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-methoxybenzoyl)amino]-4-methylpentanoate
CID 3376404
methyl 2-[(4-fluorobenzoyl)amino]-4-methylpentanoate
CID 2915918
methyl (2R)-2-[(4-acetyloxybenzoyl)amino]-4-methylpentanoate
CID 1121981
methyl (2S)-4-methyl-2-[(4-methylsulfonylbenzoyl)amino]pentanoate
CID 2532850
methyl (2S)-2-[(4-hexoxybenzoyl)amino]pentanoate
CID 67361411
methyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate
CID 43404335
(2R)-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 126627406
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120534623
methyl (2S)-2-benzamido-3-(trifluoromethylsulfonyl)propanoate
CID 101227983
ethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate
CID 54314301
(2S)-2-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methylpentanoic acid
CID 91416190

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-4-methyl-2-[[4-[4-(trifluoromethylsulfonyloxy)phenyl]benzoyl]amino]pentanoyl]amino]pentanoate?
The IUPAC name of methyl 2-[[(2S)-4-methyl-2-[[4-[4-(trifluoromethylsulfonyloxy)phenyl]benzoyl]amino]pentanoyl]amino]pentanoate (CID 58795442) is methyl 2-[[(2S)-4-methyl-2-[[4-[4-(trifluoromethylsulfonyloxy)phenyl]benzoyl]amino]pentanoyl]amino]pentanoate.
What is the SMILES notation for methyl 2-[[(2S)-4-methyl-2-[[4-[4-(trifluoromethylsulfonyloxy)phenyl]benzoyl]amino]pentanoyl]amino]pentanoate?
The canonical SMILES for methyl 2-[[(2S)-4-methyl-2-[[4-[4-(trifluoromethylsulfonyloxy)phenyl]benzoyl]amino]pentanoyl]amino]pentanoate is CCCC(NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[[(2S)-4-methyl-2-[[4-[4-(trifluoromethylsulfonyloxy)phenyl]benzoyl]amino]pentanoyl]amino]pentanoate?
The InChIKey is ONNGLXITTMYAPX-KEKNWZKVSA-N. The full InChI is InChI=1S/C26H31F3N2O7S/c1-5-6-21(25(34)37-4)30-24(33)22(15-16(2)3)31-23(32)19-9-7-17(8-10-19)18-11-13-20(14-12-18)38-39(35,36)26(27,28)29/h7-14,16,21-22H,5-6,15H2,1-4H3,(H,30,33)(H,31,32)/t21?,22-/m0/s1.
What are the key properties of methyl 2-[[(2S)-4-methyl-2-[[4-[4-(trifluoromethylsulfonyloxy)phenyl]benzoyl]amino]pentanoyl]amino]pentanoate?
methyl 2-[[(2S)-4-methyl-2-[[4-[4-(trifluoromethylsulfonyloxy)phenyl]benzoyl]amino]pentanoyl]amino]pentanoate has a molecular weight of 572.60 g/mol, XLogP of 4.18, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-4-methyl-2-[[4-[4-(trifluoromethylsulfonyloxy)phenyl]benzoyl]amino]pentanoyl]amino]pentanoate is sourced from PubChem (CID 58795442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).