(2S)-2-(methoxycarbonylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid

C8H12F3NO5 — CID 59610792

IUPAC(2S)-2-(methoxycarbonylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid
SMILESCOC(=O)N[C@@H](CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO5/c1-16-7(15)12-5(6(13)14)2-3-17-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,15)(H,13,14)/t5-/m0/s1
InChIKeyANEDIIZHTROUPY-YFKPBYRVSA-N
MW259.18 g/mol
LogP0.76
Rot. Bonds6

About (2S)-2-(methoxycarbonylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid

(2S)-2-(methoxycarbonylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid (PubChem CID 59610792) has the molecular formula C8H12F3NO5 and a molecular weight of 259.18 g/mol. Its IUPAC name is (2S)-2-(methoxycarbonylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(methoxycarbonylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid
PubChem CID59610792
Molecular FormulaC8H12F3NO5
Molecular Weight259.18 g/mol
Exact Mass259.07
IUPAC Name(2S)-2-(methoxycarbonylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid
SMILESCOC(=O)N[C@@H](CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO5/c1-16-7(15)12-5(6(13)14)2-3-17-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,15)(H,13,14)/t5-/m0/s1
InChIKeyANEDIIZHTROUPY-YFKPBYRVSA-N
XLogP0.76
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxycarbonylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid?
The IUPAC name of (2S)-2-(methoxycarbonylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid (CID 59610792) is (2S)-2-(methoxycarbonylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid.
What is the SMILES notation for (2S)-2-(methoxycarbonylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid?
The canonical SMILES for (2S)-2-(methoxycarbonylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid is COC(=O)N[C@@H](CCOCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-(methoxycarbonylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid?
The InChIKey is ANEDIIZHTROUPY-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12F3NO5/c1-16-7(15)12-5(6(13)14)2-3-17-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,15)(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-2-(methoxycarbonylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid?
(2S)-2-(methoxycarbonylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid has a molecular weight of 259.18 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxycarbonylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid is sourced from PubChem (CID 59610792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).