3-[methyl-[(1,1,1-trifluoro-3-methylpentan-2-yl)carbamoyl]amino]propanoic acid

C11H19F3N2O3 — CID 122091656

IUPAC3-[methyl-[(1,1,1-trifluoro-3-methylpentan-2-yl)carbamoyl]amino]propanoic acid
SMILESCCC(C)C(NC(=O)N(C)CCC(=O)O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-4-7(2)9(11(12,13)14)15-10(19)16(3)6-5-8(17)18/h7,9H,4-6H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyWZGSERQZZIPDCT-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.08
Rot. Bonds6

About 3-[methyl-[(1,1,1-trifluoro-3-methylpentan-2-yl)carbamoyl]amino]propanoic acid

3-[methyl-[(1,1,1-trifluoro-3-methylpentan-2-yl)carbamoyl]amino]propanoic acid (PubChem CID 122091656) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 3-[methyl-[(1,1,1-trifluoro-3-methylpentan-2-yl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[(1,1,1-trifluoro-3-methylpentan-2-yl)carbamoyl]amino]propanoic acid
PubChem CID122091656
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Name3-[methyl-[(1,1,1-trifluoro-3-methylpentan-2-yl)carbamoyl]amino]propanoic acid
SMILESCCC(C)C(NC(=O)N(C)CCC(=O)O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-4-7(2)9(11(12,13)14)15-10(19)16(3)6-5-8(17)18/h7,9H,4-6H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyWZGSERQZZIPDCT-UHFFFAOYSA-N
XLogP2.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[methyl-[(1,1,1-trifluoro-3-methylpentan-2-yl)carbamoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[methyl(pentan-2-ylcarbamoyl)amino]propanoic acid
CID 61181867
3-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl-methylamino]propanoic acid
CID 103112618
3-[1-methoxypropan-2-ylcarbamoyl(methyl)amino]propanoic acid
CID 61181719
3-[(1-amino-1-oxopropan-2-yl)carbamoyl-methylamino]propanoic acid
CID 61202238
(2S,3S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 55001754
3-[but-3-yn-2-ylcarbamoyl(methyl)amino]propanoic acid
CID 114418466
3-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid
CID 61478809
3-[[2-(carbamoylamino)-3-methylpentanoyl]-methylamino]propanoic acid
CID 60989657
3-[1-cyclopentylpropylcarbamoyl(methyl)amino]propanoic acid
CID 122016782
4-[3,3-dimethylbutan-2-ylcarbamoyl(methyl)amino]butanoic acid
CID 104829242
3-[methyl-(3-methyl-2-phenylpentanoyl)amino]propanoic acid
CID 60990079
3-[2-hydroxybutyl(methyl)amino]propanoic acid
CID 60986786

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(1,1,1-trifluoro-3-methylpentan-2-yl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[(1,1,1-trifluoro-3-methylpentan-2-yl)carbamoyl]amino]propanoic acid (CID 122091656) is 3-[methyl-[(1,1,1-trifluoro-3-methylpentan-2-yl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[(1,1,1-trifluoro-3-methylpentan-2-yl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[(1,1,1-trifluoro-3-methylpentan-2-yl)carbamoyl]amino]propanoic acid is CCC(C)C(NC(=O)N(C)CCC(=O)O)C(F)(F)F.
What is the InChIKey of 3-[methyl-[(1,1,1-trifluoro-3-methylpentan-2-yl)carbamoyl]amino]propanoic acid?
The InChIKey is WZGSERQZZIPDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-4-7(2)9(11(12,13)14)15-10(19)16(3)6-5-8(17)18/h7,9H,4-6H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-[methyl-[(1,1,1-trifluoro-3-methylpentan-2-yl)carbamoyl]amino]propanoic acid?
3-[methyl-[(1,1,1-trifluoro-3-methylpentan-2-yl)carbamoyl]amino]propanoic acid has a molecular weight of 284.28 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(1,1,1-trifluoro-3-methylpentan-2-yl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122091656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).