2-[methyl-[3-oxo-3-(2,2,2-trifluoroethylcarbamoylamino)propyl]amino]propanoic acid

C10H16F3N3O4 — CID 119912871

IUPAC2-[methyl-[3-oxo-3-(2,2,2-trifluoroethylcarbamoylamino)propyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)CCC(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C10H16F3N3O4/c1-6(8(18)19)16(2)4-3-7(17)15-9(20)14-5-10(11,12)13/h6H,3-5H2,1-2H3,(H,18,19)(H2,14,15,17,20)
InChIKeyNAKBMNUAWDJJPL-UHFFFAOYSA-N
MW299.25 g/mol
LogP0.17
Rot. Bonds6

About 2-[methyl-[3-oxo-3-(2,2,2-trifluoroethylcarbamoylamino)propyl]amino]propanoic acid

2-[methyl-[3-oxo-3-(2,2,2-trifluoroethylcarbamoylamino)propyl]amino]propanoic acid (PubChem CID 119912871) has the molecular formula C10H16F3N3O4 and a molecular weight of 299.25 g/mol. Its IUPAC name is 2-[methyl-[3-oxo-3-(2,2,2-trifluoroethylcarbamoylamino)propyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[3-oxo-3-(2,2,2-trifluoroethylcarbamoylamino)propyl]amino]propanoic acid
PubChem CID119912871
Molecular FormulaC10H16F3N3O4
Molecular Weight299.25 g/mol
Exact Mass299.11
IUPAC Name2-[methyl-[3-oxo-3-(2,2,2-trifluoroethylcarbamoylamino)propyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)CCC(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C10H16F3N3O4/c1-6(8(18)19)16(2)4-3-7(17)15-9(20)14-5-10(11,12)13/h6H,3-5H2,1-2H3,(H,18,19)(H2,14,15,17,20)
InChIKeyNAKBMNUAWDJJPL-UHFFFAOYSA-N
XLogP0.17
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(1R)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
CID 99814785
2-[[3-(cyclopropylamino)-3-oxopropyl]-methylamino]propanoic acid
CID 62637395
2-[(3-anilino-3-oxopropyl)-methylamino]propanoic acid
CID 62637248
2-methyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-3-oxopropanoic acid
CID 114897590
2-methyl-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid
CID 62669013
2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
CID 146083828
(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 79010445
2-[[3-(2,6-dichloroanilino)-3-oxopropyl]-methylamino]propanoic acid
CID 62637976
2-(benzhydrylamino)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8596621
3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]-propan-2-ylamino]propanoic acid
CID 120520047
N-carbamoyl-3-[3,3-dimethylbutan-2-yl(methyl)amino]propanamide
CID 43061704
2-[1-(2-bromophenyl)ethyl-propylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 60505919

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-oxo-3-(2,2,2-trifluoroethylcarbamoylamino)propyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[3-oxo-3-(2,2,2-trifluoroethylcarbamoylamino)propyl]amino]propanoic acid (CID 119912871) is 2-[methyl-[3-oxo-3-(2,2,2-trifluoroethylcarbamoylamino)propyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[3-oxo-3-(2,2,2-trifluoroethylcarbamoylamino)propyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[3-oxo-3-(2,2,2-trifluoroethylcarbamoylamino)propyl]amino]propanoic acid is CC(C(=O)O)N(C)CCC(=O)NC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[methyl-[3-oxo-3-(2,2,2-trifluoroethylcarbamoylamino)propyl]amino]propanoic acid?
The InChIKey is NAKBMNUAWDJJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O4/c1-6(8(18)19)16(2)4-3-7(17)15-9(20)14-5-10(11,12)13/h6H,3-5H2,1-2H3,(H,18,19)(H2,14,15,17,20).
What are the key properties of 2-[methyl-[3-oxo-3-(2,2,2-trifluoroethylcarbamoylamino)propyl]amino]propanoic acid?
2-[methyl-[3-oxo-3-(2,2,2-trifluoroethylcarbamoylamino)propyl]amino]propanoic acid has a molecular weight of 299.25 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-oxo-3-(2,2,2-trifluoroethylcarbamoylamino)propyl]amino]propanoic acid is sourced from PubChem (CID 119912871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).