methyl (2S)-2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate

C25H29FN2O3 — CID 138707304

IUPACmethyl (2S)-2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
SMILESCCCCC(=O)N(Cc1ccc(-c2cc(F)ccc2C#N)cc1)[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C25H29FN2O3/c1-5-6-7-23(29)28(24(17(2)3)25(30)31-4)16-18-8-10-19(11-9-18)22-14-21(26)13-12-20(22)15-27/h8-14,17,24H,5-7,16H2,1-4H3/t24-/m0/s1
InChIKeyKLBTUYUOOWVFPJ-DEOSSOPVSA-N
MW424.52 g/mol
LogP5.08
Rot. Bonds9

About methyl (2S)-2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate

methyl (2S)-2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate (PubChem CID 138707304) has the molecular formula C25H29FN2O3 and a molecular weight of 424.52 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
PubChem CID138707304
Molecular FormulaC25H29FN2O3
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Namemethyl (2S)-2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
SMILESCCCCC(=O)N(Cc1ccc(-c2cc(F)ccc2C#N)cc1)[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C25H29FN2O3/c1-5-6-7-23(29)28(24(17(2)3)25(30)31-4)16-18-8-10-19(11-9-18)22-14-21(26)13-12-20(22)15-27/h8-14,17,24H,5-7,16H2,1-4H3/t24-/m0/s1
InChIKeyKLBTUYUOOWVFPJ-DEOSSOPVSA-N
XLogP5.08
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate with MolForge

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Related Compounds

N-(2'-Cyanobiphenyl-4-ylmethyl)-L-valine Methyl Ester Hydrochloride
CID 16744793
N-((2'-Cyano(1,1'-biphenyl)-4-yl)methyl)-L-valine methyl ester
CID 16744794
N-((2'-Cyano(1,1'-biphenyl)-4-yl)methyl)-N-(1-oxopentyl)-L-valine methyl ester
CID 16744795
Methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-(4-fluorophenyl)propanoate
CID 21840358
Methyl 2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-(4-fluorophenyl)propanoate
CID 21840385
methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-(4-fluorophenyl)propanoate
CID 22852210
methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-(4-fluorophenyl)propanoate
CID 22852226
N-((2'-Cyano(1,1'-biphenyl)-4-yl)methyl)-N-(1-oxopentyl)-L-valine
CID 52915438
methyl (2S)-2-[(2-cyanoacetyl)-[(3,4-difluorophenyl)methyl]amino]-3,3-dimethylbutanoate
CID 57623447
methyl (2S)-2-[(2-cyanoacetyl)-[(4-fluoro-3-methylphenyl)methyl]amino]-3,3-dimethylbutanoate
CID 57623555
Tert-butyl 2-[(4-cyano-2-fluorobenzyl)(methyl)amino]-3-methylbutanoate
CID 66652839
Methyl 2-[(2-cyanoacetyl)-[(4-fluoro-3-methylphenyl)methyl]amino]-3,3-dimethylbutanoate
CID 76628966

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate (CID 138707304) is methyl (2S)-2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate is CCCCC(=O)N(Cc1ccc(-c2cc(F)ccc2C#N)cc1)[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate?
The InChIKey is KLBTUYUOOWVFPJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H29FN2O3/c1-5-6-7-23(29)28(24(17(2)3)25(30)31-4)16-18-8-10-19(11-9-18)22-14-21(26)13-12-20(22)15-27/h8-14,17,24H,5-7,16H2,1-4H3/t24-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate?
methyl (2S)-2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate has a molecular weight of 424.52 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate is sourced from PubChem (CID 138707304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).