(3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

C9H14F3NO3 — CID 167170246

IUPAC(3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESCC[C@H](C)C(C)(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO3/c1-4-5(2)8(3,7(15)16)13-6(14)9(10,11)12/h5H,4H2,1-3H3,(H,13,14)(H,15,16)/t5-,8?/m0/s1
InChIKeyGEEYVLBNBQNHQY-NTFOPCPOSA-N
MW241.21 g/mol
LogP1.55
Rot. Bonds4

About (3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

(3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (PubChem CID 167170246) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is (3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name(3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
PubChem CID167170246
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name(3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESCC[C@H](C)C(C)(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO3/c1-4-5(2)8(3,7(15)16)13-6(14)9(10,11)12/h5H,4H2,1-3H3,(H,13,14)(H,15,16)/t5-,8?/m0/s1
InChIKeyGEEYVLBNBQNHQY-NTFOPCPOSA-N
XLogP1.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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 (3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The IUPAC name of (3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (CID 167170246) is (3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.
What is the SMILES notation for (3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The canonical SMILES for (3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is CC[C@H](C)C(C)(NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The InChIKey is GEEYVLBNBQNHQY-NTFOPCPOSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-4-5(2)8(3,7(15)16)13-6(14)9(10,11)12/h5H,4H2,1-3H3,(H,13,14)(H,15,16)/t5-,8?/m0/s1.
What are the key properties of (3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
(3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid has a molecular weight of 241.21 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is sourced from PubChem (CID 167170246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).