propan-2-yl 2-[[3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoyl]amino]-3-phenylpropanoate

C25H29F3N2O4 — CID 5162329

IUPACpropan-2-yl 2-[[3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoyl]amino]-3-phenylpropanoate
SMILESCC(C)OC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)c1cccc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C25H29F3N2O4/c1-15(2)21(30-22(31)18-11-8-12-19(14-18)25(26,27)28)23(32)29-20(24(33)34-16(3)4)13-17-9-6-5-7-10-17/h5-12,14-16,20-21H,13H2,1-4H3,(H,29,32)(H,30,31)
InChIKeyHSCGJNFIHBVCBM-UHFFFAOYSA-N
MW478.51 g/mol
LogP4.14
Rot. Bonds9

About propan-2-yl 2-[[3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoyl]amino]-3-phenylpropanoate

propan-2-yl 2-[[3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoyl]amino]-3-phenylpropanoate (PubChem CID 5162329) has the molecular formula C25H29F3N2O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is propan-2-yl 2-[[3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoyl]amino]-3-phenylpropanoate
PubChem CID5162329
Molecular FormulaC25H29F3N2O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Namepropan-2-yl 2-[[3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoyl]amino]-3-phenylpropanoate
SMILESCC(C)OC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)c1cccc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C25H29F3N2O4/c1-15(2)21(30-22(31)18-11-8-12-19(14-18)25(26,27)28)23(32)29-20(24(33)34-16(3)4)13-17-9-6-5-7-10-17/h5-12,14-16,20-21H,13H2,1-4H3,(H,29,32)(H,30,31)
InChIKeyHSCGJNFIHBVCBM-UHFFFAOYSA-N
XLogP4.14
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 43405923
N-[(2S)-4-phenylbutan-2-yl]-3-(trifluoromethyl)benzamide
CID 2521792
N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxybenzamide
CID 163610340
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
CID 71185601
propan-2-yl (2S)-2-[[(2R)-2-(3-cyclopentylpropanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 7405142
methyl (2S)-3-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 8010923
methyl (2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 14122702
heptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 91738163
methyl (2S)-2-[[(2S)-2-benzyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]amino]-4-methylpentanoate
CID 22856704
N-(1-amino-3-methylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 65191332

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoyl]amino]-3-phenylpropanoate?
The IUPAC name of propan-2-yl 2-[[3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoyl]amino]-3-phenylpropanoate (CID 5162329) is propan-2-yl 2-[[3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl 2-[[3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for propan-2-yl 2-[[3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoyl]amino]-3-phenylpropanoate is CC(C)OC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)c1cccc(C(F)(F)F)c1)C(C)C.
What is the InChIKey of propan-2-yl 2-[[3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoyl]amino]-3-phenylpropanoate?
The InChIKey is HSCGJNFIHBVCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O4/c1-15(2)21(30-22(31)18-11-8-12-19(14-18)25(26,27)28)23(32)29-20(24(33)34-16(3)4)13-17-9-6-5-7-10-17/h5-12,14-16,20-21H,13H2,1-4H3,(H,29,32)(H,30,31).
What are the key properties of propan-2-yl 2-[[3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoyl]amino]-3-phenylpropanoate?
propan-2-yl 2-[[3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoyl]amino]-3-phenylpropanoate has a molecular weight of 478.51 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 5162329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).