(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]hexanoic acid

C17H20F3NO3 — CID 120614850

IUPAC(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C1(c2cccc(C(F)(F)F)c2)CC1)C(=O)O
InChIInChI=1S/C17H20F3NO3/c1-2-3-7-13(14(22)23)21-15(24)16(8-9-16)11-5-4-6-12(10-11)17(18,19)20/h4-6,10,13H,2-3,7-9H2,1H3,(H,21,24)(H,22,23)/t13-/m0/s1
InChIKeyZSPTWYXDHRQINK-ZDUSSCGKSA-N
MW343.35 g/mol
LogP3.50
Rot. Bonds7

About (2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]hexanoic acid

(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]hexanoic acid (PubChem CID 120614850) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is (2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]hexanoic acid
PubChem CID120614850
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Name(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C1(c2cccc(C(F)(F)F)c2)CC1)C(=O)O
InChIInChI=1S/C17H20F3NO3/c1-2-3-7-13(14(22)23)21-15(24)16(8-9-16)11-5-4-6-12(10-11)17(18,19)20/h4-6,10,13H,2-3,7-9H2,1H3,(H,21,24)(H,22,23)/t13-/m0/s1
InChIKeyZSPTWYXDHRQINK-ZDUSSCGKSA-N
XLogP3.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentanecarbonyl]amino]butanoic acid
CID 166239737
(2S)-2-[(1-phenylcyclobutanecarbonyl)amino]hexanoic acid
CID 107144402
2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]hexanoic acid
CID 115913511
2-methyl-3-[4-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]propanoic acid
CID 120540782
2-[(1-phenylcyclobutanecarbonyl)amino]pentanoic acid
CID 43630836
N-(2-amino-1-cyclopropylethyl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119617772
(2S)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]hexanoic acid
CID 122044784
(2S)-4-hydroxy-2-[(1-phenylcyclopropanecarbonyl)amino]butanoic acid
CID 107822179
N-(2-amino-2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119529643
2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]pentanoic acid
CID 43630613
1-phenyl-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 2526231
N-(1-aminohexan-2-yl)-1-phenylcyclopropane-1-carboxamide
CID 80698357

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]hexanoic acid (CID 120614850) is (2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]hexanoic acid is CCCC[C@H](NC(=O)C1(c2cccc(C(F)(F)F)c2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]hexanoic acid?
The InChIKey is ZSPTWYXDHRQINK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-2-3-7-13(14(22)23)21-15(24)16(8-9-16)11-5-4-6-12(10-11)17(18,19)20/h4-6,10,13H,2-3,7-9H2,1H3,(H,21,24)(H,22,23)/t13-/m0/s1.
What are the key properties of (2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]hexanoic acid?
(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]hexanoic acid has a molecular weight of 343.35 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]hexanoic acid is sourced from PubChem (CID 120614850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).