(2S)-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid

C8H13F3N2O4 — CID 63832119

IUPAC(2S)-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3N2O4/c1-5(6(14)15)13-7(16)12-2-3-17-4-8(9,10)11/h5H,2-4H2,1H3,(H,14,15)(H2,12,13,16)/t5-/m0/s1
InChIKeyCVDCPTWTNPZQND-YFKPBYRVSA-N
MW258.20 g/mol
LogP0.34
Rot. Bonds6

About (2S)-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid

(2S)-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid (PubChem CID 63832119) has the molecular formula C8H13F3N2O4 and a molecular weight of 258.20 g/mol. Its IUPAC name is (2S)-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
PubChem CID63832119
Molecular FormulaC8H13F3N2O4
Molecular Weight258.20 g/mol
Exact Mass258.08
IUPAC Name(2S)-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3N2O4/c1-5(6(14)15)13-7(16)12-2-3-17-4-8(9,10)11/h5H,2-4H2,1H3,(H,14,15)(H2,12,13,16)/t5-/m0/s1
InChIKeyCVDCPTWTNPZQND-YFKPBYRVSA-N
XLogP0.34
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-acetamido-3,3,3-trifluoro-2-(isopropylamino)propionate
CID 539075
2-Acetylamino-3,3,3-trifluoro-2-(2-methoxy-ethylamino)-propionic acid ethyl ester
CID 3816115
ethyl 3,3,3-trifluoro-N-(methylcarbamoyl)alaninate
CID 3359082
(1-Ethoxy-1-oxopropan-2-yl)carbamic acid;2,2,2-trifluoroethanol
CID 91169602
ethane;(2S)-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
CID 144350580
[(2S)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-propan-2-ylazanium
CID 1884768
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(propan-2-ylamino)propanoate
CID 1884769
[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-propan-2-ylazanium
CID 1884770
ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-(propan-2-ylamino)propanoate
CID 1884771
[(2S)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methoxyethyl)azanium
CID 7372638
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyethylamino)propanoate
CID 7372639
[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methoxyethyl)azanium
CID 7372640

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid (CID 63832119) is (2S)-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid is C[C@H](NC(=O)NCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
The InChIKey is CVDCPTWTNPZQND-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H13F3N2O4/c1-5(6(14)15)13-7(16)12-2-3-17-4-8(9,10)11/h5H,2-4H2,1H3,(H,14,15)(H2,12,13,16)/t5-/m0/s1.
What are the key properties of (2S)-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
(2S)-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid has a molecular weight of 258.20 g/mol, XLogP of 0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 63832119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).