2-amino-3-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxypropanoic acid

C30H32F3N3O6 — CID 70795604

IUPAC2-amino-3-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxypropanoic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)OCC(N)C(=O)O)ccc1OC)C(=O)NCc1ccccc1
InChIInChI=1S/C30H32F3N3O6/c1-3-36(29(40)35-16-19-7-5-4-6-8-19)17-21-15-22(30(31,32)33)10-11-23(21)24-13-20(9-12-26(24)41-2)14-27(37)42-18-25(34)28(38)39/h4-13,15,25H,3,14,16-18,34H2,1-2H3,(H,35,40)(H,38,39)
InChIKeyBBQMVFUGJXCSKA-UHFFFAOYSA-N
MW587.60 g/mol
LogP4.61
Rot. Bonds12

About 2-amino-3-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxypropanoic acid

2-amino-3-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxypropanoic acid (PubChem CID 70795604) has the molecular formula C30H32F3N3O6 and a molecular weight of 587.60 g/mol. Its IUPAC name is 2-amino-3-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxypropanoic acid
PubChem CID70795604
Molecular FormulaC30H32F3N3O6
Molecular Weight587.60 g/mol
Exact Mass587.22
IUPAC Name2-amino-3-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxypropanoic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)OCC(N)C(=O)O)ccc1OC)C(=O)NCc1ccccc1
InChIInChI=1S/C30H32F3N3O6/c1-3-36(29(40)35-16-19-7-5-4-6-8-19)17-21-15-22(30(31,32)33)10-11-23(21)24-13-20(9-12-26(24)41-2)14-27(37)42-18-25(34)28(38)39/h4-13,15,25H,3,14,16-18,34H2,1-2H3,(H,35,40)(H,38,39)
InChIKeyBBQMVFUGJXCSKA-UHFFFAOYSA-N
XLogP4.61
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.60
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxypropanoic acid?
The IUPAC name of 2-amino-3-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxypropanoic acid (CID 70795604) is 2-amino-3-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxypropanoic acid.
What is the SMILES notation for 2-amino-3-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxypropanoic acid?
The canonical SMILES for 2-amino-3-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxypropanoic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)OCC(N)C(=O)O)ccc1OC)C(=O)NCc1ccccc1.
What is the InChIKey of 2-amino-3-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxypropanoic acid?
The InChIKey is BBQMVFUGJXCSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N3O6/c1-3-36(29(40)35-16-19-7-5-4-6-8-19)17-21-15-22(30(31,32)33)10-11-23(21)24-13-20(9-12-26(24)41-2)14-27(37)42-18-25(34)28(38)39/h4-13,15,25H,3,14,16-18,34H2,1-2H3,(H,35,40)(H,38,39).
What are the key properties of 2-amino-3-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxypropanoic acid?
2-amino-3-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxypropanoic acid has a molecular weight of 587.60 g/mol, XLogP of 4.61, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxypropanoic acid is sourced from PubChem (CID 70795604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).