2-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid

C12H21F3N2O3 — CID 79265797

IUPAC2-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCC(C)NC(=O)C(C)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H21F3N2O3/c1-4-5-8(2)16-11(20)9(3)17(6-10(18)19)7-12(13,14)15/h8-9H,4-7H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyLIGAWMJUAOVFMX-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.63
Rot. Bonds8

About 2-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79265797) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79265797
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Name2-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCC(C)NC(=O)C(C)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H21F3N2O3/c1-4-5-8(2)16-11(20)9(3)17(6-10(18)19)7-12(13,14)15/h8-9H,4-7H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyLIGAWMJUAOVFMX-UHFFFAOYSA-N
XLogP1.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid with MolForge

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Related Compounds

2-[cyclopropylmethyl-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]amino]acetic acid
CID 43656845
2-[tert-butyl-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]amino]acetic acid
CID 79268870
2-[2-hydroxyethyl(propyl)amino]-N-pentan-2-ylpropanamide
CID 62014640
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N-pentan-2-ylpropanamide
CID 107485178
2-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid
CID 79284351
2-[but-3-en-2-yl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258697
2-[3-aminopropyl(propyl)amino]-N-pentan-2-ylpropanamide
CID 43137331
(2S)-2-[methyl(2-methylpropyl)amino]-N-[(2S)-pentan-2-yl]propanamide
CID 95236092
2-[1-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266261
2-[carboxymethyl-[1-(methylamino)-1-oxopropan-2-yl]amino]acetic acid
CID 63646159
N-pentan-2-yl-2-[piperidin-4-yl(2,2,2-trifluoroethyl)amino]acetamide
CID 64850232
2-[[1-(tert-butylamino)-1-oxopropan-2-yl]-(carboxymethyl)amino]acetic acid
CID 63645143

Frequently Asked Questions

What is the IUPAC name of 2-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79265797) is 2-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid is CCCC(C)NC(=O)C(C)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is LIGAWMJUAOVFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-4-5-8(2)16-11(20)9(3)17(6-10(18)19)7-12(13,14)15/h8-9H,4-7H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 2-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 298.31 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79265797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).