(2S)-3,3-dimethyl-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid

C10H17F3N2O3 — CID 63227505

IUPAC(2S)-3,3-dimethyl-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)NCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3N2O3/c1-9(2,3)6(7(16)17)15-8(18)14-5-4-10(11,12)13/h6H,4-5H2,1-3H3,(H,16,17)(H2,14,15,18)/t6-/m1/s1
InChIKeyXGJXKBXNXZROLZ-ZCFIWIBFSA-N
MW270.25 g/mol
LogP1.74
Rot. Bonds4

About (2S)-3,3-dimethyl-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid

(2S)-3,3-dimethyl-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid (PubChem CID 63227505) has the molecular formula C10H17F3N2O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
PubChem CID63227505
Molecular FormulaC10H17F3N2O3
Molecular Weight270.25 g/mol
Exact Mass270.12
IUPAC Name(2S)-3,3-dimethyl-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)NCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3N2O3/c1-9(2,3)6(7(16)17)15-8(18)14-5-4-10(11,12)13/h6H,4-5H2,1-3H3,(H,16,17)(H2,14,15,18)/t6-/m1/s1
InChIKeyXGJXKBXNXZROLZ-ZCFIWIBFSA-N
XLogP1.74
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid (CID 63227505) is (2S)-3,3-dimethyl-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid is CC(C)(C)[C@H](NC(=O)NCCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid?
The InChIKey is XGJXKBXNXZROLZ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H17F3N2O3/c1-9(2,3)6(7(16)17)15-8(18)14-5-4-10(11,12)13/h6H,4-5H2,1-3H3,(H,16,17)(H2,14,15,18)/t6-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid?
(2S)-3,3-dimethyl-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid has a molecular weight of 270.25 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 63227505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).