4-[[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]amino]butanoic acid

C10H17F3N2O4 — CID 122022763

IUPAC4-[[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]amino]butanoic acid
SMILESCCN(CC(O)C(F)(F)F)C(=O)NCCCC(=O)O
InChIInChI=1S/C10H17F3N2O4/c1-2-15(6-7(16)10(11,12)13)9(19)14-5-3-4-8(17)18/h7,16H,2-6H2,1H3,(H,14,19)(H,17,18)
InChIKeyZWMLAEWEEFPLBK-UHFFFAOYSA-N
MW286.25 g/mol
LogP0.81
Rot. Bonds7

About 4-[[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]amino]butanoic acid

4-[[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]amino]butanoic acid (PubChem CID 122022763) has the molecular formula C10H17F3N2O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is 4-[[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]amino]butanoic acid
PubChem CID122022763
Molecular FormulaC10H17F3N2O4
Molecular Weight286.25 g/mol
Exact Mass286.11
IUPAC Name4-[[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]amino]butanoic acid
SMILESCCN(CC(O)C(F)(F)F)C(=O)NCCCC(=O)O
InChIInChI=1S/C10H17F3N2O4/c1-2-15(6-7(16)10(11,12)13)9(19)14-5-3-4-8(17)18/h7,16H,2-6H2,1H3,(H,14,19)(H,17,18)
InChIKeyZWMLAEWEEFPLBK-UHFFFAOYSA-N
XLogP0.81
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 50.81
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

4-(diethylcarbamoylamino)butanoic acid
CID 28511499
4-[[2,2-dimethylpropyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 122022173
4-[[2-hydroxypropyl(methyl)carbamoyl]amino]butanoic acid
CID 62337963
7-[[ethyl(2-hydroxyethyl)carbamoyl]amino]heptanoic acid
CID 61207638
5-[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]pentanoic acid
CID 103103549
1,1-diethyl-3-(3,3,3-trifluoropropyl)urea
CID 115650872
6-[[ethyl(2-methylpropyl)carbamoyl]amino]-4,4-dimethylhexanoic acid
CID 65290122
3-[(5-amino-5-oxopentyl)carbamoyl-ethylamino]propanoic acid
CID 106238668
3-[ethyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]propanoic acid
CID 106038851
3-[ethyl(propylcarbamoyl)amino]propanoic acid
CID 61007804
6-(dipropylcarbamoylamino)hexanoic acid
CID 61181306
4-(2,2-difluorobutanoylamino)butanoic acid
CID 89018957

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]amino]butanoic acid (CID 122022763) is 4-[[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]amino]butanoic acid is CCN(CC(O)C(F)(F)F)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]amino]butanoic acid?
The InChIKey is ZWMLAEWEEFPLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O4/c1-2-15(6-7(16)10(11,12)13)9(19)14-5-3-4-8(17)18/h7,16H,2-6H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 4-[[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]amino]butanoic acid?
4-[[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]amino]butanoic acid has a molecular weight of 286.25 g/mol, XLogP of 0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 122022763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).