2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanoic acid

C9H16F3NO3 — CID 63900894

IUPAC2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanoic acid
SMILESCCCC(C)(NCC(O)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H16F3NO3/c1-3-4-8(2,7(15)16)13-5-6(14)9(10,11)12/h6,13-14H,3-5H2,1-2H3,(H,15,16)
InChIKeyHVJUUQVXCMKNIG-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.14
Rot. Bonds6

About 2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanoic acid

2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanoic acid (PubChem CID 63900894) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanoic acid
PubChem CID63900894
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Name2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanoic acid
SMILESCCCC(C)(NCC(O)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H16F3NO3/c1-3-4-8(2,7(15)16)13-5-6(14)9(10,11)12/h6,13-14H,3-5H2,1-2H3,(H,15,16)
InChIKeyHVJUUQVXCMKNIG-UHFFFAOYSA-N
XLogP1.14
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-4-methyl-2-[[(2S,3S)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate
CID 139248282
Methyl (2S,3S)-3-methyl-2-{[(2S,3S)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino}pentanoate
CID 139248283
methyl (2S)-4-methyl-2-[[(2R,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate
CID 139248286
Methyl (2S,3S)-3-methyl-2-{[(2R,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino}pentanoate
CID 139248287
methyl (2S)-4-methyl-2-[[(2S,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate
CID 139248290
methyl (2S)-3-methyl-2-[[(2S,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate
CID 139248291
(2R)-2-(tert-butylamino)-4-methylpentanoic acid;2,2,2-trifluoroacetic acid;hydrochloride
CID 89157401
(2S)-4-methyl-2-[(2,2,2-trifluoroethyl)amino]pentanoic acid
CID 93416184
5-Amino-2-(difluoromethyl)-2-(ethylamino)pentanoic acid
CID 139456125
ethane;(2S,4R)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid
CID 142165623
ethane;(2S,4S)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid
CID 142165626
2-(2,2-Difluoropentan-3-ylamino)-4-methylpentanoic acid
CID 143876306

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanoic acid?
The IUPAC name of 2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanoic acid (CID 63900894) is 2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanoic acid.
What is the SMILES notation for 2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanoic acid?
The canonical SMILES for 2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanoic acid is CCCC(C)(NCC(O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanoic acid?
The InChIKey is HVJUUQVXCMKNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-3-4-8(2,7(15)16)13-5-6(14)9(10,11)12/h6,13-14H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanoic acid?
2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanoic acid has a molecular weight of 243.22 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanoic acid is sourced from PubChem (CID 63900894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).