(E,2R)-2-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-methyl-5-methylsulfonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid

C25H25F2N3O6S — CID 138732773

IUPAC(E,2R)-2-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-methyl-5-methylsulfonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid
SMILESC/C(=C\S(C)(=O)=O)C[C@](NC(=O)OCc1ccccc1)(C(=O)O)c1ccc(-c2cnn(C(F)F)c2)cc1
InChIInChI=1S/C25H25F2N3O6S/c1-17(16-37(2,34)35)12-25(22(31)32,29-24(33)36-15-18-6-4-3-5-7-18)21-10-8-19(9-11-21)20-13-28-30(14-20)23(26)27/h3-11,13-14,16,23H,12,15H2,1-2H3,(H,29,33)(H,31,32)/b17-16+/t25-/m1/s1
InChIKeyYSLNXXAZEMHEGD-YFDWJFFGSA-N
MW533.55 g/mol
LogP4.49
Rot. Bonds10

About (E,2R)-2-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-methyl-5-methylsulfonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid

(E,2R)-2-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-methyl-5-methylsulfonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid (PubChem CID 138732773) has the molecular formula C25H25F2N3O6S and a molecular weight of 533.55 g/mol. Its IUPAC name is (E,2R)-2-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-methyl-5-methylsulfonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid.

Molecular Properties

Compound Name(E,2R)-2-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-methyl-5-methylsulfonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid
PubChem CID138732773
Molecular FormulaC25H25F2N3O6S
Molecular Weight533.55 g/mol
Exact Mass533.14
IUPAC Name(E,2R)-2-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-methyl-5-methylsulfonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid
SMILESC/C(=C\S(C)(=O)=O)C[C@](NC(=O)OCc1ccccc1)(C(=O)O)c1ccc(-c2cnn(C(F)F)c2)cc1
InChIInChI=1S/C25H25F2N3O6S/c1-17(16-37(2,34)35)12-25(22(31)32,29-24(33)36-15-18-6-4-3-5-7-18)21-10-8-19(9-11-21)20-13-28-30(14-20)23(26)27/h3-11,13-14,16,23H,12,15H2,1-2H3,(H,29,33)(H,31,32)/b17-16+/t25-/m1/s1
InChIKeyYSLNXXAZEMHEGD-YFDWJFFGSA-N
XLogP4.49
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(E,2R)-2-(4-bromophenyl)-5-cyano-4-methyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid
CID 138732804
2-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 21079814
(2R)-2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylcarbamothioylamino)pentanoic acid
CID 138545093
2-[4-[4-[4-cyano-5-(phenylmethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]-2-methylpropanoic acid
CID 163907856
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
ethyl 2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]-3,3-difluoroazetidine-1-carboxylate
CID 175024675
4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid
CID 138733120
(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid
CID 138733119
benzyl N-[(2S,3R)-3-hydroxy-2-phenylbutan-2-yl]carbamate
CID 11208783
(2S)-2-[4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyrazol-1-yl]propanoic acid
CID 169471962
(2S)-2-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70054991
(2R)-2-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 54087673

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-methyl-5-methylsulfonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid?
The IUPAC name of (E,2R)-2-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-methyl-5-methylsulfonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid (CID 138732773) is (E,2R)-2-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-methyl-5-methylsulfonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid.
What is the SMILES notation for (E,2R)-2-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-methyl-5-methylsulfonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid?
The canonical SMILES for (E,2R)-2-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-methyl-5-methylsulfonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid is C/C(=C\S(C)(=O)=O)C[C@](NC(=O)OCc1ccccc1)(C(=O)O)c1ccc(-c2cnn(C(F)F)c2)cc1.
What is the InChIKey of (E,2R)-2-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-methyl-5-methylsulfonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid?
The InChIKey is YSLNXXAZEMHEGD-YFDWJFFGSA-N. The full InChI is InChI=1S/C25H25F2N3O6S/c1-17(16-37(2,34)35)12-25(22(31)32,29-24(33)36-15-18-6-4-3-5-7-18)21-10-8-19(9-11-21)20-13-28-30(14-20)23(26)27/h3-11,13-14,16,23H,12,15H2,1-2H3,(H,29,33)(H,31,32)/b17-16+/t25-/m1/s1.
What are the key properties of (E,2R)-2-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-methyl-5-methylsulfonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid?
(E,2R)-2-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-methyl-5-methylsulfonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid has a molecular weight of 533.55 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-methyl-5-methylsulfonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid is sourced from PubChem (CID 138732773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).