(2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoic acid

C9H12F3NO4 — CID 118106697

IUPAC(2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoic acid
SMILESC=CCOC(=O)N[C@H](C(=O)O)[C@@H](C)C(F)(F)F
InChIInChI=1S/C9H12F3NO4/c1-3-4-17-8(16)13-6(7(14)15)5(2)9(10,11)12/h3,5-6H,1,4H2,2H3,(H,13,16)(H,14,15)/t5-,6+/m1/s1
InChIKeyVRNXELRIHKWCGR-RITPCOANSA-N
MW255.19 g/mol
LogP1.55
Rot. Bonds5

About (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoic acid

(2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoic acid (PubChem CID 118106697) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoic acid
PubChem CID118106697
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Name(2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoic acid
SMILESC=CCOC(=O)N[C@H](C(=O)O)[C@@H](C)C(F)(F)F
InChIInChI=1S/C9H12F3NO4/c1-3-4-17-8(16)13-6(7(14)15)5(2)9(10,11)12/h3,5-6H,1,4H2,2H3,(H,13,16)(H,14,15)/t5-,6+/m1/s1
InChIKeyVRNXELRIHKWCGR-RITPCOANSA-N
XLogP1.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
CID 61171567
(2S)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
CID 61171768
(2R)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
CID 79010642
2-(Butoxycarbonylamino)-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
CID 87713637
4,4,4-Trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 90014884
(2S)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 90023767
(2S)-2-(2,2-difluoropent-4-enoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 90297937
(3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 118106693
ethyl (3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 118122148
Ethyl 4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 123157006
2-(2,2-Difluoropent-4-enoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 123368397
Ethyl 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoate
CID 126536712

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoic acid?
The IUPAC name of (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoic acid (CID 118106697) is (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoic acid is C=CCOC(=O)N[C@H](C(=O)O)[C@@H](C)C(F)(F)F.
What is the InChIKey of (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoic acid?
The InChIKey is VRNXELRIHKWCGR-RITPCOANSA-N. The full InChI is InChI=1S/C9H12F3NO4/c1-3-4-17-8(16)13-6(7(14)15)5(2)9(10,11)12/h3,5-6H,1,4H2,2H3,(H,13,16)(H,14,15)/t5-,6+/m1/s1.
What are the key properties of (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoic acid?
(2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoic acid has a molecular weight of 255.19 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoic acid is sourced from PubChem (CID 118106697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).