(2S)-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanoic acid

C9H14F3NO3 — CID 30049302

IUPAC(2S)-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO3/c1-5(2)3-6(8(15)16)13-7(14)4-9(10,11)12/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)/t6-/m0/s1
InChIKeyBXNBAZJAKYKNIE-LURJTMIESA-N
MW241.21 g/mol
LogP1.55
Rot. Bonds5

About (2S)-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanoic acid

(2S)-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanoic acid (PubChem CID 30049302) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is (2S)-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanoic acid
PubChem CID30049302
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name(2S)-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO3/c1-5(2)3-6(8(15)16)13-7(14)4-9(10,11)12/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)/t6-/m0/s1
InChIKeyBXNBAZJAKYKNIE-LURJTMIESA-N
XLogP1.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanoic acid (CID 30049302) is (2S)-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanoic acid is CC(C)C[C@H](NC(=O)CC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanoic acid?
The InChIKey is BXNBAZJAKYKNIE-LURJTMIESA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-5(2)3-6(8(15)16)13-7(14)4-9(10,11)12/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanoic acid?
(2S)-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanoic acid has a molecular weight of 241.21 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanoic acid is sourced from PubChem (CID 30049302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).