3-[[2-[formyl(propan-2-yl)amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylic acid

C20H25F3N2O4 — CID 146435113

IUPAC3-[[2-[formyl(propan-2-yl)amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylic acid
SMILESCC(C)N(C=O)CC(=O)N(Cc1ccc(C(F)(F)F)cc1)C1(C)CC(C(=O)O)C1
InChIInChI=1S/C20H25F3N2O4/c1-13(2)24(12-26)11-17(27)25(19(3)8-15(9-19)18(28)29)10-14-4-6-16(7-5-14)20(21,22)23/h4-7,12-13,15H,8-11H2,1-3H3,(H,28,29)
InChIKeyLKFAZPKUBJZQLT-UHFFFAOYSA-N
MW414.42 g/mol
LogP3.15
Rot. Bonds8

About 3-[[2-[formyl(propan-2-yl)amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylic acid

3-[[2-[formyl(propan-2-yl)amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylic acid (PubChem CID 146435113) has the molecular formula C20H25F3N2O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is 3-[[2-[formyl(propan-2-yl)amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[formyl(propan-2-yl)amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylic acid
PubChem CID146435113
Molecular FormulaC20H25F3N2O4
Molecular Weight414.42 g/mol
Exact Mass414.18
IUPAC Name3-[[2-[formyl(propan-2-yl)amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylic acid
SMILESCC(C)N(C=O)CC(=O)N(Cc1ccc(C(F)(F)F)cc1)C1(C)CC(C(=O)O)C1
InChIInChI=1S/C20H25F3N2O4/c1-13(2)24(12-26)11-17(27)25(19(3)8-15(9-19)18(28)29)10-14-4-6-16(7-5-14)20(21,22)23/h4-7,12-13,15H,8-11H2,1-3H3,(H,28,29)
InChIKeyLKFAZPKUBJZQLT-UHFFFAOYSA-N
XLogP3.15
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-[2-(3,5-Dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid
CID 70559021
2-{1-[(2S,4S)-1,2-dimethylpiperidin-4-yl]-N-{[4-(trifluoromethyl)phenyl]methyl}formamido}acetic acid
CID 132395611
6-[2-Methylbutanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]hexanoic acid
CID 20298380
4-[[(2S)-1-[(3,5-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid
CID 53852607
4-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid
CID 54240052
3-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-5-methylhex-3-enoic acid
CID 54300368
Tert-butyl 6,9-dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate
CID 146435114
6,9-Dioxo-8-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylic acid
CID 146435260
CID 153539890
CID 153539890
7,10-Dioxo-9-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,9-diazaspiro[3.6]decane-2-carboxylic acid
CID 153539908
4-[[(2S)-1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid
CID 174439048
4-[[(2S)-1-[(3,4-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid
CID 174450172

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[formyl(propan-2-yl)amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[2-[formyl(propan-2-yl)amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylic acid (CID 146435113) is 3-[[2-[formyl(propan-2-yl)amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[2-[formyl(propan-2-yl)amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[2-[formyl(propan-2-yl)amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylic acid is CC(C)N(C=O)CC(=O)N(Cc1ccc(C(F)(F)F)cc1)C1(C)CC(C(=O)O)C1.
What is the InChIKey of 3-[[2-[formyl(propan-2-yl)amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylic acid?
The InChIKey is LKFAZPKUBJZQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O4/c1-13(2)24(12-26)11-17(27)25(19(3)8-15(9-19)18(28)29)10-14-4-6-16(7-5-14)20(21,22)23/h4-7,12-13,15H,8-11H2,1-3H3,(H,28,29).
What are the key properties of 3-[[2-[formyl(propan-2-yl)amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylic acid?
3-[[2-[formyl(propan-2-yl)amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylic acid has a molecular weight of 414.42 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[formyl(propan-2-yl)amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 146435113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).