(2S)-2-(carbamoylamino)-5-fluoro-5-methylhexanoic acid

C8H15FN2O3 — CID 142291597

IUPAC(2S)-2-(carbamoylamino)-5-fluoro-5-methylhexanoic acid
SMILESCC(C)(F)CC[C@H](NC(N)=O)C(=O)O
InChIInChI=1S/C8H15FN2O3/c1-8(2,9)4-3-5(6(12)13)11-7(10)14/h5H,3-4H2,1-2H3,(H,12,13)(H3,10,11,14)/t5-/m0/s1
InChIKeyWCMZBWPXRUVVCU-YFKPBYRVSA-N
MW206.22 g/mol
LogP0.64
Rot. Bonds5

About (2S)-2-(carbamoylamino)-5-fluoro-5-methylhexanoic acid

(2S)-2-(carbamoylamino)-5-fluoro-5-methylhexanoic acid (PubChem CID 142291597) has the molecular formula C8H15FN2O3 and a molecular weight of 206.22 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-5-fluoro-5-methylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-5-fluoro-5-methylhexanoic acid
PubChem CID142291597
Molecular FormulaC8H15FN2O3
Molecular Weight206.22 g/mol
Exact Mass206.11
IUPAC Name(2S)-2-(carbamoylamino)-5-fluoro-5-methylhexanoic acid
SMILESCC(C)(F)CC[C@H](NC(N)=O)C(=O)O
InChIInChI=1S/C8H15FN2O3/c1-8(2,9)4-3-5(6(12)13)11-7(10)14/h5H,3-4H2,1-2H3,(H,12,13)(H3,10,11,14)/t5-/m0/s1
InChIKeyWCMZBWPXRUVVCU-YFKPBYRVSA-N
XLogP0.64
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-5-fluoro-5-methylhexanoic acid?
The IUPAC name of (2S)-2-(carbamoylamino)-5-fluoro-5-methylhexanoic acid (CID 142291597) is (2S)-2-(carbamoylamino)-5-fluoro-5-methylhexanoic acid.
What is the SMILES notation for (2S)-2-(carbamoylamino)-5-fluoro-5-methylhexanoic acid?
The canonical SMILES for (2S)-2-(carbamoylamino)-5-fluoro-5-methylhexanoic acid is CC(C)(F)CC[C@H](NC(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-(carbamoylamino)-5-fluoro-5-methylhexanoic acid?
The InChIKey is WCMZBWPXRUVVCU-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H15FN2O3/c1-8(2,9)4-3-5(6(12)13)11-7(10)14/h5H,3-4H2,1-2H3,(H,12,13)(H3,10,11,14)/t5-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-5-fluoro-5-methylhexanoic acid?
(2S)-2-(carbamoylamino)-5-fluoro-5-methylhexanoic acid has a molecular weight of 206.22 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-5-fluoro-5-methylhexanoic acid is sourced from PubChem (CID 142291597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).