(2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid

C7H10F3NO3 — CID 87382971

IUPAC(2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid
SMILESCCN(C(C)=O)[C@](F)(C(=O)O)C(F)F
InChIInChI=1S/C7H10F3NO3/c1-3-11(4(2)12)7(10,5(8)9)6(13)14/h5H,3H2,1-2H3,(H,13,14)/t7-/m0/s1
InChIKeyJYPGSJUVTYUKDS-ZETCQYMHSA-N
MW213.15 g/mol
LogP0.87
Rot. Bonds4

About (2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid

(2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid (PubChem CID 87382971) has the molecular formula C7H10F3NO3 and a molecular weight of 213.15 g/mol. Its IUPAC name is (2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid
PubChem CID87382971
Molecular FormulaC7H10F3NO3
Molecular Weight213.15 g/mol
Exact Mass213.06
IUPAC Name(2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid
SMILESCCN(C(C)=O)[C@](F)(C(=O)O)C(F)F
InChIInChI=1S/C7H10F3NO3/c1-3-11(4(2)12)7(10,5(8)9)6(13)14/h5H,3H2,1-2H3,(H,13,14)/t7-/m0/s1
InChIKeyJYPGSJUVTYUKDS-ZETCQYMHSA-N
XLogP0.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(2,2,2-Trifluoro-N-Methylacetamido)Acetic Acid
CID 261948
N-Acetyl-N-methyl-L-alanine
CID 13094160
Acetyl acetyl alanine
CID 129678491
2-[2-Oxopropyl-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 23539839
2-Methyl-2-[methyl(2,2,2-trifluoroethyl)amino]propanoic acid
CID 61343842
2-Oxo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]acetic acid
CID 61607477
2-[Ethyl(2,2,2-trifluoroethyl)amino]-2-oxoacetic acid
CID 61607634
2-(2,2,2-trifluoro-N-methylacetamido)propanoic acid
CID 62626751
(2S)-2-(diacetylamino)-2,3,3-trifluoropropanoic acid
CID 87383292
2-(Diacetylamino)-2,3,3-trifluoropropanoic acid
CID 87383293
2-[2,2-Difluoropropanoyl(fluoro)amino]-3-fluorobutanoic acid
CID 88606822
(2R)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-3-sulfanylpropanoic acid
CID 88703825

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid?
The IUPAC name of (2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid (CID 87382971) is (2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid.
What is the SMILES notation for (2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid?
The canonical SMILES for (2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid is CCN(C(C)=O)[C@](F)(C(=O)O)C(F)F.
What is the InChIKey of (2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid?
The InChIKey is JYPGSJUVTYUKDS-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H10F3NO3/c1-3-11(4(2)12)7(10,5(8)9)6(13)14/h5H,3H2,1-2H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid?
(2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid has a molecular weight of 213.15 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid is sourced from PubChem (CID 87382971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).