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

C11H19F3N2O4 — CID 63833005

IUPAC(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3N2O4/c1-3-7(2)8(9(17)18)16-10(19)15-4-5-20-6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,17,18)(H2,15,16,19)/t7?,8-/m0/s1
InChIKeyOXHCYKVFLCRJCZ-MQWKRIRWSA-N
MW300.28 g/mol
LogP1.36
Rot. Bonds8

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

(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid (PubChem CID 63833005) has the molecular formula C11H19F3N2O4 and a molecular weight of 300.28 g/mol. Its IUPAC name is (2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
PubChem CID63833005
Molecular FormulaC11H19F3N2O4
Molecular Weight300.28 g/mol
Exact Mass300.13
IUPAC Name(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3N2O4/c1-3-7(2)8(9(17)18)16-10(19)15-4-5-20-6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,17,18)(H2,15,16,19)/t7?,8-/m0/s1
InChIKeyOXHCYKVFLCRJCZ-MQWKRIRWSA-N
XLogP1.36
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 ≤ 51.36
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]butanoic acid
CID 63833892
(2S,3S)-3-methyl-2-[2-(2-methylpropoxy)ethylcarbamoylamino]pentanoic acid
CID 113363354
2-(2-carbamoyloxyethylcarbamoylamino)-3-methylpentanoic acid
CID 83203760
(2R)-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 107567023
2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 63834426
3-methyl-2-(2-propoxyethylcarbamoylamino)butanoic acid
CID 106450974
3-methyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
CID 113363337
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
(2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 40654470
5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 81085400

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid (CID 63833005) is (2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid is CCC(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]pentanoic acid?
The InChIKey is OXHCYKVFLCRJCZ-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H19F3N2O4/c1-3-7(2)8(9(17)18)16-10(19)15-4-5-20-6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,17,18)(H2,15,16,19)/t7?,8-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid?
(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid has a molecular weight of 300.28 g/mol, XLogP of 1.36, 8 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]pentanoic acid is sourced from PubChem (CID 63833005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).