[1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid

C5H10F3N2O4P — CID 85321325

IUPAC[1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid
SMILESCC(N)C(=O)NC(C(F)(F)F)P(=O)(O)O
InChIInChI=1S/C5H10F3N2O4P/c1-2(9)3(11)10-4(5(6,7)8)15(12,13)14/h2,4H,9H2,1H3,(H,10,11)(H2,12,13,14)
InChIKeySQXAVRYQKVUBGV-UHFFFAOYSA-N
MW250.11 g/mol
LogP-0.48
Rot. Bonds3

About [1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid

[1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid (PubChem CID 85321325) has the molecular formula C5H10F3N2O4P and a molecular weight of 250.11 g/mol. Its IUPAC name is [1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid.

Molecular Properties

Compound Name[1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid
PubChem CID85321325
Molecular FormulaC5H10F3N2O4P
Molecular Weight250.11 g/mol
Exact Mass250.03
IUPAC Name[1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid
SMILESCC(N)C(=O)NC(C(F)(F)F)P(=O)(O)O
InChIInChI=1S/C5H10F3N2O4P/c1-2(9)3(11)10-4(5(6,7)8)15(12,13)14/h2,4H,9H2,1H3,(H,10,11)(H2,12,13,14)
InChIKeySQXAVRYQKVUBGV-UHFFFAOYSA-N
XLogP-0.48
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.11
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[[(2S)-2-aminopropanoyl]amino]ethylphosphonic acid
CID 12757031
[(1R)-1-[[(2S)-2-aminopropanoyl]amino]-1-deuterioethyl]phosphonic acid
CID 131888538
1-[[(2R)-2-aminopropanoyl]amino]propylphosphonic acid
CID 11820419
[(1R)-1-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]ethyl]phosphonic acid
CID 54524014
(2R)-2-amino-N-(3,3-dimethylbutan-2-yl)propanamide
CID 103794874
[(4S)-4-amino-1-[[(2S)-2-aminopropanoyl]amino]-3-oxoheptyl]phosphonic acid
CID 151888138
[[[(2S)-2-aminopropanoyl]amino]-cyclohexylmethyl]phosphonic acid
CID 15351769
(2S)-2-amino-N-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 106213284
(2R)-2-amino-N-(1-amino-1-oxopropan-2-yl)propanamide
CID 78972368
2-amino-N-(2,2,2-trifluoroethyl)propanamide
CID 24690825
(2R)-2-(2-aminopropanoylamino)-3,3-dimethylbutanoic acid
CID 103927205
2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanamide
CID 119320423

Frequently Asked Questions

What is the IUPAC name of [1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid?
The IUPAC name of [1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid (CID 85321325) is [1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid.
What is the SMILES notation for [1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid?
The canonical SMILES for [1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid is CC(N)C(=O)NC(C(F)(F)F)P(=O)(O)O.
What is the InChIKey of [1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid?
The InChIKey is SQXAVRYQKVUBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F3N2O4P/c1-2(9)3(11)10-4(5(6,7)8)15(12,13)14/h2,4H,9H2,1H3,(H,10,11)(H2,12,13,14).
What are the key properties of [1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid?
[1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid has a molecular weight of 250.11 g/mol, XLogP of -0.48, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminopropanoylamino)-2,2,2-trifluoroethyl]phosphonic acid is sourced from PubChem (CID 85321325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).