benzyl (2S)-4-methyl-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]pentanoate;methyl trifluoromethanesulfonate

C25H32F3NO6S — CID 90708814

IUPACbenzyl (2S)-4-methyl-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]pentanoate;methyl trifluoromethanesulfonate
SMILESCC(=O)[C@H](Cc1ccccc1)N[C@@H](CC(C)C)C(=O)OCc1ccccc1.COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H29NO3.C2H3F3O3S/c1-17(2)14-22(23(26)27-16-20-12-8-5-9-13-20)24-21(18(3)25)15-19-10-6-4-7-11-19;1-8-9(6,7)2(3,4)5/h4-13,17,21-22,24H,14-16H2,1-3H3;1H3/t21-,22-;/m0./s1
InChIKeyCFMBLAFJNLSNQW-VROPFNGYSA-N
MW531.59 g/mol
LogP4.42
Rot. Bonds11

About benzyl (2S)-4-methyl-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]pentanoate;methyl trifluoromethanesulfonate

benzyl (2S)-4-methyl-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]pentanoate;methyl trifluoromethanesulfonate (PubChem CID 90708814) has the molecular formula C25H32F3NO6S and a molecular weight of 531.59 g/mol. Its IUPAC name is benzyl (2S)-4-methyl-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]pentanoate;methyl trifluoromethanesulfonate.

Molecular Properties

Compound Namebenzyl (2S)-4-methyl-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]pentanoate;methyl trifluoromethanesulfonate
PubChem CID90708814
Molecular FormulaC25H32F3NO6S
Molecular Weight531.59 g/mol
Exact Mass531.19
IUPAC Namebenzyl (2S)-4-methyl-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]pentanoate;methyl trifluoromethanesulfonate
SMILESCC(=O)[C@H](Cc1ccccc1)N[C@@H](CC(C)C)C(=O)OCc1ccccc1.COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H29NO3.C2H3F3O3S/c1-17(2)14-22(23(26)27-16-20-12-8-5-9-13-20)24-21(18(3)25)15-19-10-6-4-7-11-19;1-8-9(6,7)2(3,4)5/h4-13,17,21-22,24H,14-16H2,1-3H3;1H3/t21-,22-;/m0./s1
InChIKeyCFMBLAFJNLSNQW-VROPFNGYSA-N
XLogP4.42
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 54.42
H-Bond Donors ≤ 51
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

benzyl 2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate
CID 91316362
benzyl (2S)-2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate
CID 87903380
benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-[3-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate
CID 87903407
(2S)-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 162539625
benzyl (2S)-2-acetamido-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446530
benzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 138958245
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
CID 18597312
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 102008398
benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate
CID 22851309
benzyl 2-(ethylamino)-4-methylpentanoate
CID 142463414
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-methyl-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]pentanoate;methyl trifluoromethanesulfonate?
The IUPAC name of benzyl (2S)-4-methyl-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]pentanoate;methyl trifluoromethanesulfonate (CID 90708814) is benzyl (2S)-4-methyl-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]pentanoate;methyl trifluoromethanesulfonate.
What is the SMILES notation for benzyl (2S)-4-methyl-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]pentanoate;methyl trifluoromethanesulfonate?
The canonical SMILES for benzyl (2S)-4-methyl-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]pentanoate;methyl trifluoromethanesulfonate is CC(=O)[C@H](Cc1ccccc1)N[C@@H](CC(C)C)C(=O)OCc1ccccc1.COS(=O)(=O)C(F)(F)F.
What is the InChIKey of benzyl (2S)-4-methyl-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]pentanoate;methyl trifluoromethanesulfonate?
The InChIKey is CFMBLAFJNLSNQW-VROPFNGYSA-N. The full InChI is InChI=1S/C23H29NO3.C2H3F3O3S/c1-17(2)14-22(23(26)27-16-20-12-8-5-9-13-20)24-21(18(3)25)15-19-10-6-4-7-11-19;1-8-9(6,7)2(3,4)5/h4-13,17,21-22,24H,14-16H2,1-3H3;1H3/t21-,22-;/m0./s1.
What are the key properties of benzyl (2S)-4-methyl-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]pentanoate;methyl trifluoromethanesulfonate?
benzyl (2S)-4-methyl-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]pentanoate;methyl trifluoromethanesulfonate has a molecular weight of 531.59 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-methyl-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]pentanoate;methyl trifluoromethanesulfonate is sourced from PubChem (CID 90708814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).