(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid

C10H17F3N2O4 — CID 63833892

IUPAC(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3N2O4/c1-6(2)7(8(16)17)15-9(18)14-3-4-19-5-10(11,12)13/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,14,15,18)/t7-/m0/s1
InChIKeyVCODQFJXSRDUGS-ZETCQYMHSA-N
MW286.25 g/mol
LogP0.97
Rot. Bonds7

About (2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid

(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid (PubChem CID 63833892) has the molecular formula C10H17F3N2O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is (2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
PubChem CID63833892
Molecular FormulaC10H17F3N2O4
Molecular Weight286.25 g/mol
Exact Mass286.11
IUPAC Name(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3N2O4/c1-6(2)7(8(16)17)15-9(18)14-3-4-19-5-10(11,12)13/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,14,15,18)/t7-/m0/s1
InChIKeyVCODQFJXSRDUGS-ZETCQYMHSA-N
XLogP0.97
TPSA87.66 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 ≤ 50.97
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

3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 63834246
(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 63833005
3-methyl-2-(2-propoxyethylcarbamoylamino)butanoic acid
CID 106450974
2-[2-(3-methoxypropoxy)ethylcarbamoylamino]-3-methylbutanoic acid
CID 103178187
2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 63834426
(2R)-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 107567023
(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 79010445
(2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521453
2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 104686692
1-[2-(2-methylpropoxy)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
CID 87034535
5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 81085400
(2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid
CID 79009625

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid (CID 63833892) is (2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid is CC(C)[C@H](NC(=O)NCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid?
The InChIKey is VCODQFJXSRDUGS-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17F3N2O4/c1-6(2)7(8(16)17)15-9(18)14-3-4-19-5-10(11,12)13/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,14,15,18)/t7-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid?
(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid has a molecular weight of 286.25 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 63833892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).