(2S)-2-[(3-butoxy-4,4,4-trifluoro-2-methylbutanoyl)amino]-3-phenylpropanoic acid

C18H24F3NO4 — CID 70574193

IUPAC(2S)-2-[(3-butoxy-4,4,4-trifluoro-2-methylbutanoyl)amino]-3-phenylpropanoic acid
SMILESCCCCOC(C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(F)(F)F
InChIInChI=1S/C18H24F3NO4/c1-3-4-10-26-15(18(19,20)21)12(2)16(23)22-14(17(24)25)11-13-8-6-5-7-9-13/h5-9,12,14-15H,3-4,10-11H2,1-2H3,(H,22,23)(H,24,25)/t12?,14-,15?/m0/s1
InChIKeyHUPAZHNZXCWRDF-BLZCZZARSA-N
MW375.39 g/mol
LogP3.18
Rot. Bonds10

About (2S)-2-[(3-butoxy-4,4,4-trifluoro-2-methylbutanoyl)amino]-3-phenylpropanoic acid

(2S)-2-[(3-butoxy-4,4,4-trifluoro-2-methylbutanoyl)amino]-3-phenylpropanoic acid (PubChem CID 70574193) has the molecular formula C18H24F3NO4 and a molecular weight of 375.39 g/mol. Its IUPAC name is (2S)-2-[(3-butoxy-4,4,4-trifluoro-2-methylbutanoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-butoxy-4,4,4-trifluoro-2-methylbutanoyl)amino]-3-phenylpropanoic acid
PubChem CID70574193
Molecular FormulaC18H24F3NO4
Molecular Weight375.39 g/mol
Exact Mass375.17
IUPAC Name(2S)-2-[(3-butoxy-4,4,4-trifluoro-2-methylbutanoyl)amino]-3-phenylpropanoic acid
SMILESCCCCOC(C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(F)(F)F
InChIInChI=1S/C18H24F3NO4/c1-3-4-10-26-15(18(19,20)21)12(2)16(23)22-14(17(24)25)11-13-8-6-5-7-9-13/h5-9,12,14-15H,3-4,10-11H2,1-2H3,(H,22,23)(H,24,25)/t12?,14-,15?/m0/s1
InChIKeyHUPAZHNZXCWRDF-BLZCZZARSA-N
XLogP3.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(3-amino-2-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 104902011
[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]azanium
CID 156619966
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
(2S)-2-[[(2R)-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-phenylpropanoic acid
CID 101260195
(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
N-butyl-2-methyl-3-phenylpropanamide
CID 70830385
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
2-(hexan-2-ylcarbamoylamino)-3-phenylpropanoic acid
CID 62201005

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-butoxy-4,4,4-trifluoro-2-methylbutanoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(3-butoxy-4,4,4-trifluoro-2-methylbutanoyl)amino]-3-phenylpropanoic acid (CID 70574193) is (2S)-2-[(3-butoxy-4,4,4-trifluoro-2-methylbutanoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3-butoxy-4,4,4-trifluoro-2-methylbutanoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(3-butoxy-4,4,4-trifluoro-2-methylbutanoyl)amino]-3-phenylpropanoic acid is CCCCOC(C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-2-[(3-butoxy-4,4,4-trifluoro-2-methylbutanoyl)amino]-3-phenylpropanoic acid?
The InChIKey is HUPAZHNZXCWRDF-BLZCZZARSA-N. The full InChI is InChI=1S/C18H24F3NO4/c1-3-4-10-26-15(18(19,20)21)12(2)16(23)22-14(17(24)25)11-13-8-6-5-7-9-13/h5-9,12,14-15H,3-4,10-11H2,1-2H3,(H,22,23)(H,24,25)/t12?,14-,15?/m0/s1.
What are the key properties of (2S)-2-[(3-butoxy-4,4,4-trifluoro-2-methylbutanoyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(3-butoxy-4,4,4-trifluoro-2-methylbutanoyl)amino]-3-phenylpropanoic acid has a molecular weight of 375.39 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-butoxy-4,4,4-trifluoro-2-methylbutanoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 70574193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).