(2S)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]butanoic acid

C16H18F3NO3 — CID 119360146

IUPAC(2S)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)C1CC1c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C16H18F3NO3/c1-8(2)13(15(22)23)20-14(21)12-7-11(12)9-4-3-5-10(6-9)16(17,18)19/h3-6,8,11-13H,7H2,1-2H3,(H,20,21)(H,22,23)/t11?,12?,13-/m0/s1
InChIKeyVLNQZTYNJZRWAM-BPCQOVAHSA-N
MW329.32 g/mol
LogP3.03
Rot. Bonds5

About (2S)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]butanoic acid

(2S)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]butanoic acid (PubChem CID 119360146) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]butanoic acid
PubChem CID119360146
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name(2S)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)C1CC1c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C16H18F3NO3/c1-8(2)13(15(22)23)20-14(21)12-7-11(12)9-4-3-5-10(6-9)16(17,18)19/h3-6,8,11-13H,7H2,1-2H3,(H,20,21)(H,22,23)/t11?,12?,13-/m0/s1
InChIKeyVLNQZTYNJZRWAM-BPCQOVAHSA-N
XLogP3.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]butanoic acid with MolForge

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Related Compounds

cis-(1S,2R)-N-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 96523459
3-phenyl-3-[[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid
CID 119129363
N-(3-aminobutyl)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 119497155
N-[(2R)-2-(ethylamino)propyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 120650795
methyl 2-thiophen-2-yl-2-[[(1R,2R)-2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]acetate
CID 154877020
cis-(1S,2R)-2-methyl-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carboxamide
CID 51968750
(2S,3S)-2-[[(1R,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]-3-methylpentanoic acid
CID 97324073
3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 43238852
(2R)-2-[[2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid
CID 119369587
trans-(1R,2R)-N-[(1-methylimidazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 96515120
trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 90226075
(2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid
CID 119360646

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]butanoic acid (CID 119360146) is (2S)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]butanoic acid is CC(C)[C@H](NC(=O)C1CC1c1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]butanoic acid?
The InChIKey is VLNQZTYNJZRWAM-BPCQOVAHSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-8(2)13(15(22)23)20-14(21)12-7-11(12)9-4-3-5-10(6-9)16(17,18)19/h3-6,8,11-13H,7H2,1-2H3,(H,20,21)(H,22,23)/t11?,12?,13-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]butanoic acid?
(2S)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]butanoic acid has a molecular weight of 329.32 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 119360146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).