methyl 2-[[2-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]acetate

C22H27F4N3O4 — CID 166470360

IUPACmethyl 2-[[2-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]acetate
SMILESCOC(=O)CN(CC(F)(F)F)C(=O)Cc1ccc(NC(=O)[C@@H](N)C(C2CC2)C2CC2)c(F)c1
InChIInChI=1S/C22H27F4N3O4/c1-33-18(31)10-29(11-22(24,25)26)17(30)9-12-2-7-16(15(23)8-12)28-21(32)20(27)19(13-3-4-13)14-5-6-14/h2,7-8,13-14,19-20H,3-6,9-11,27H2,1H3,(H,28,32)/t20-/m0/s1
InChIKeyADWCKSDPMAPRMT-FQEVSTJZSA-N
MW473.47 g/mol
LogP2.63
Rot. Bonds10

About methyl 2-[[2-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]acetate

methyl 2-[[2-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]acetate (PubChem CID 166470360) has the molecular formula C22H27F4N3O4 and a molecular weight of 473.47 g/mol. Its IUPAC name is methyl 2-[[2-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]acetate
PubChem CID166470360
Molecular FormulaC22H27F4N3O4
Molecular Weight473.47 g/mol
Exact Mass473.19
IUPAC Namemethyl 2-[[2-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]acetate
SMILESCOC(=O)CN(CC(F)(F)F)C(=O)Cc1ccc(NC(=O)[C@@H](N)C(C2CC2)C2CC2)c(F)c1
InChIInChI=1S/C22H27F4N3O4/c1-33-18(31)10-29(11-22(24,25)26)17(30)9-12-2-7-16(15(23)8-12)28-21(32)20(27)19(13-3-4-13)14-5-6-14/h2,7-8,13-14,19-20H,3-6,9-11,27H2,1H3,(H,28,32)/t20-/m0/s1
InChIKeyADWCKSDPMAPRMT-FQEVSTJZSA-N
XLogP2.63
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]acetate?
The IUPAC name of methyl 2-[[2-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]acetate (CID 166470360) is methyl 2-[[2-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]acetate.
What is the SMILES notation for methyl 2-[[2-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]acetate?
The canonical SMILES for methyl 2-[[2-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]acetate is COC(=O)CN(CC(F)(F)F)C(=O)Cc1ccc(NC(=O)[C@@H](N)C(C2CC2)C2CC2)c(F)c1.
What is the InChIKey of methyl 2-[[2-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]acetate?
The InChIKey is ADWCKSDPMAPRMT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27F4N3O4/c1-33-18(31)10-29(11-22(24,25)26)17(30)9-12-2-7-16(15(23)8-12)28-21(32)20(27)19(13-3-4-13)14-5-6-14/h2,7-8,13-14,19-20H,3-6,9-11,27H2,1H3,(H,28,32)/t20-/m0/s1.
What are the key properties of methyl 2-[[2-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]acetate?
methyl 2-[[2-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]acetate has a molecular weight of 473.47 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[[(2S)-2-amino-3,3-dicyclopropylpropanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]acetate is sourced from PubChem (CID 166470360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).