cyanomethyl (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoate

C25H28FN3O6 — CID 162525142

IUPACcyanomethyl (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoate
SMILESCCCOC[C@@H](C(=O)OCC#N)N(C)C(=O)OCc1ccc(NC(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C25H28FN3O6/c1-3-13-33-17-22(24(31)34-14-12-27)29(2)25(32)35-16-19-6-10-21(11-7-19)28-23(30)15-18-4-8-20(26)9-5-18/h4-11,22H,3,13-17H2,1-2H3,(H,28,30)/t22-/m0/s1
InChIKeyFBRRNKMJLRQTQD-QFIPXVFZSA-N
MW485.51 g/mol
LogP3.44
Rot. Bonds12

About cyanomethyl (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoate

cyanomethyl (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoate (PubChem CID 162525142) has the molecular formula C25H28FN3O6 and a molecular weight of 485.51 g/mol. Its IUPAC name is cyanomethyl (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoate.

Molecular Properties

Compound Namecyanomethyl (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoate
PubChem CID162525142
Molecular FormulaC25H28FN3O6
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC Namecyanomethyl (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoate
SMILESCCCOC[C@@H](C(=O)OCC#N)N(C)C(=O)OCc1ccc(NC(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C25H28FN3O6/c1-3-13-33-17-22(24(31)34-14-12-27)29(2)25(32)35-16-19-6-10-21(11-7-19)28-23(30)15-18-4-8-20(26)9-5-18/h4-11,22H,3,13-17H2,1-2H3,(H,28,30)/t22-/m0/s1
InChIKeyFBRRNKMJLRQTQD-QFIPXVFZSA-N
XLogP3.44
TPSA117.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoic acid
CID 162525139
(2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]butanoic acid
CID 176911651
cyanomethyl (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]-3-methoxypropanoate
CID 171802857
cyanomethyl 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate
CID 146471627
(2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenoxy]carbonyl-methylamino]-3-hydroxypropanoic acid
CID 174352968
[4-(4-methylpentanoylamino)phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
CID 143795462
N-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)acetamide
CID 849192
N-[4-(2-aminoethyl)phenyl]-2-(4-fluorophenyl)acetamide
CID 28754531
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
N-(4-fluorophenyl)-2-(4-methylphenyl)acetamide
CID 889367
N-(4-chlorophenyl)-2-(4-fluorophenyl)acetamide
CID 7027780
4-[[2-(4-fluorophenyl)acetyl]amino]-N,N-dimethylbenzamide
CID 8698667

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoate?
The IUPAC name of cyanomethyl (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoate (CID 162525142) is cyanomethyl (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoate.
What is the SMILES notation for cyanomethyl (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoate?
The canonical SMILES for cyanomethyl (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoate is CCCOC[C@@H](C(=O)OCC#N)N(C)C(=O)OCc1ccc(NC(=O)Cc2ccc(F)cc2)cc1.
What is the InChIKey of cyanomethyl (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoate?
The InChIKey is FBRRNKMJLRQTQD-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28FN3O6/c1-3-13-33-17-22(24(31)34-14-12-27)29(2)25(32)35-16-19-6-10-21(11-7-19)28-23(30)15-18-4-8-20(26)9-5-18/h4-11,22H,3,13-17H2,1-2H3,(H,28,30)/t22-/m0/s1.
What are the key properties of cyanomethyl (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoate?
cyanomethyl (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoate has a molecular weight of 485.51 g/mol, XLogP of 3.44, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoate is sourced from PubChem (CID 162525142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).