(2S,3S)-3-methyl-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]pentanoic acid

C17H20F3NO4 — CID 119193778

IUPAC(2S,3S)-3-methyl-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C1CC1c1ccccc1OC(F)(F)F)C(=O)O
InChIInChI=1S/C17H20F3NO4/c1-3-9(2)14(16(23)24)21-15(22)12-8-11(12)10-6-4-5-7-13(10)25-17(18,19)20/h4-7,9,11-12,14H,3,8H2,1-2H3,(H,21,22)(H,23,24)/t9-,11?,12?,14-/m0/s1
InChIKeyMJYGQWLWZPAZDC-IEYZZPLQSA-N
MW359.34 g/mol
LogP3.30
Rot. Bonds7

About (2S,3S)-3-methyl-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]pentanoic acid (PubChem CID 119193778) has the molecular formula C17H20F3NO4 and a molecular weight of 359.34 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]pentanoic acid
PubChem CID119193778
Molecular FormulaC17H20F3NO4
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Name(2S,3S)-3-methyl-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C1CC1c1ccccc1OC(F)(F)F)C(=O)O
InChIInChI=1S/C17H20F3NO4/c1-3-9(2)14(16(23)24)21-15(22)12-8-11(12)10-6-4-5-7-13(10)25-17(18,19)20/h4-7,9,11-12,14H,3,8H2,1-2H3,(H,21,22)(H,23,24)/t9-,11?,12?,14-/m0/s1
InChIKeyMJYGQWLWZPAZDC-IEYZZPLQSA-N
XLogP3.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-methyl-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]pentanoic acid
CID 119362041
(2S)-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]hexanoic acid
CID 120615374
N-[(2R)-2-(ethylamino)propyl]-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 120651037
2-[butan-2-yl-[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]acetic acid
CID 119954652
cis-(1S,2R)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 97260175
trans-(1S,2S)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 97260176
cis-(1R,2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 95775915
cis-(1R,2S)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 97260178
N-(1-aminopropan-2-yl)-N-methyl-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 119581655
N-[2-(ethylaminomethyl)phenyl]-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 119438897
3-[methyl-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoic acid
CID 124686690
N-pyrrolidin-3-yl-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 119449909

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]pentanoic acid (CID 119193778) is (2S,3S)-3-methyl-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)C1CC1c1ccccc1OC(F)(F)F)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]pentanoic acid?
The InChIKey is MJYGQWLWZPAZDC-IEYZZPLQSA-N. The full InChI is InChI=1S/C17H20F3NO4/c1-3-9(2)14(16(23)24)21-15(22)12-8-11(12)10-6-4-5-7-13(10)25-17(18,19)20/h4-7,9,11-12,14H,3,8H2,1-2H3,(H,21,22)(H,23,24)/t9-,11?,12?,14-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]pentanoic acid has a molecular weight of 359.34 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]pentanoic acid is sourced from PubChem (CID 119193778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).