3,3,3-trifluoro-2-methyl-2-(3-propoxypropylcarbamoylamino)propanoic acid

C11H19F3N2O4 — CID 82944077

IUPAC3,3,3-trifluoro-2-methyl-2-(3-propoxypropylcarbamoylamino)propanoic acid
SMILESCCCOCCCNC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O4/c1-3-6-20-7-4-5-15-9(19)16-10(2,8(17)18)11(12,13)14/h3-7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyXTSJFRODNPQDMG-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.51
Rot. Bonds8

About 3,3,3-trifluoro-2-methyl-2-(3-propoxypropylcarbamoylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(3-propoxypropylcarbamoylamino)propanoic acid (PubChem CID 82944077) has the molecular formula C11H19F3N2O4 and a molecular weight of 300.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(3-propoxypropylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(3-propoxypropylcarbamoylamino)propanoic acid
PubChem CID82944077
Molecular FormulaC11H19F3N2O4
Molecular Weight300.28 g/mol
Exact Mass300.13
IUPAC Name3,3,3-trifluoro-2-methyl-2-(3-propoxypropylcarbamoylamino)propanoic acid
SMILESCCCOCCCNC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O4/c1-3-6-20-7-4-5-15-9(19)16-10(2,8(17)18)11(12,13)14/h3-7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyXTSJFRODNPQDMG-UHFFFAOYSA-N
XLogP1.51
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79793296
3,3,3-trifluoro-2-methyl-2-(propylcarbamoylamino)propanoic acid
CID 79793400
2-(3-butoxypropylcarbamoylamino)-2-methylpentanoic acid
CID 103994211
2-(2-but-3-enoxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 106405118
2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 106239078
2-(3-cyclopentylpropylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 106005369
1-(3-propoxypropyl)-3-(2,2,2-trifluoroethyl)urea
CID 116657251
3,3,3-trifluoro-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-2-methylpropanoic acid
CID 79801188
3,3,3-trifluoro-2-methyl-2-(3-sulfamoylpropylcarbamoylamino)propanoic acid
CID 79801914
2-(3-ethoxypropylcarbamoylamino)-2-methylpentanoic acid
CID 61190758
(2R)-2-(3-propoxypropylcarbamoylamino)propanoic acid
CID 82943097
3-(3-butoxypropylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
CID 113481168

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(3-propoxypropylcarbamoylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(3-propoxypropylcarbamoylamino)propanoic acid (CID 82944077) is 3,3,3-trifluoro-2-methyl-2-(3-propoxypropylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(3-propoxypropylcarbamoylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(3-propoxypropylcarbamoylamino)propanoic acid is CCCOCCCNC(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(3-propoxypropylcarbamoylamino)propanoic acid?
The InChIKey is XTSJFRODNPQDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O4/c1-3-6-20-7-4-5-15-9(19)16-10(2,8(17)18)11(12,13)14/h3-7H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(3-propoxypropylcarbamoylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(3-propoxypropylcarbamoylamino)propanoic acid has a molecular weight of 300.28 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(3-propoxypropylcarbamoylamino)propanoic acid is sourced from PubChem (CID 82944077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).