(2S,3S)-3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]pentanoic acid

C12H15F3N2O2 — CID 120964651

IUPAC(2S,3S)-3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](Nc1cccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C12H15F3N2O2/c1-3-7(2)10(11(18)19)17-9-6-4-5-8(16-9)12(13,14)15/h4-7,10H,3H2,1-2H3,(H,16,17)(H,18,19)/t7-,10-/m0/s1
InChIKeyQPFMLDOJXVSYEM-XVKPBYJWSA-N
MW276.26 g/mol
LogP3.01
Rot. Bonds5

About (2S,3S)-3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]pentanoic acid (PubChem CID 120964651) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]pentanoic acid
PubChem CID120964651
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name(2S,3S)-3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](Nc1cccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C12H15F3N2O2/c1-3-7(2)10(11(18)19)17-9-6-4-5-8(16-9)12(13,14)15/h4-7,10H,3H2,1-2H3,(H,16,17)(H,18,19)/t7-,10-/m0/s1
InChIKeyQPFMLDOJXVSYEM-XVKPBYJWSA-N
XLogP3.01
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[6-(trifluoromethyl)-2-pyridinyl]amino]propane-1,3-diol
CID 65314262
2-[[6-(trifluoromethyl)-2-pyridinyl]amino]acetic acid
CID 51063993
N-(1-chloro-3-methylbutan-2-yl)-6-(trifluoromethyl)pyridin-2-amine
CID 79267996
N-(4-ethylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyridin-2-amine
CID 113268493
(2R)-2-(cyclopropylmethoxy)-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
CID 95303143
(2R)-3-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid
CID 118092681
(2S,3S)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]pentanoic acid
CID 120517434
(2S,3S)-2-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-3-methylpentanoic acid
CID 122050450
(2R)-2-methoxy-2-phenyl-N-[6-(trifluoromethyl)-2-pyridinyl]acetamide
CID 95597244
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375
2-(3-methylpentan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79877094
(2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid
CID 122050380

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]pentanoic acid (CID 120964651) is (2S,3S)-3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]pentanoic acid is CC[C@H](C)[C@H](Nc1cccc(C(F)(F)F)n1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]pentanoic acid?
The InChIKey is QPFMLDOJXVSYEM-XVKPBYJWSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-3-7(2)10(11(18)19)17-9-6-4-5-8(16-9)12(13,14)15/h4-7,10H,3H2,1-2H3,(H,16,17)(H,18,19)/t7-,10-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]pentanoic acid has a molecular weight of 276.26 g/mol, XLogP of 3.01, 5 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-[[6-(trifluoromethyl)-2-pyridinyl]amino]pentanoic acid is sourced from PubChem (CID 120964651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).