(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid

C8H13F3N2O4 — CID 55009461

IUPAC(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid
SMILESCCN(CC(F)(F)F)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C8H13F3N2O4/c1-2-13(4-8(9,10)11)7(17)12-5(3-14)6(15)16/h5,14H,2-4H2,1H3,(H,12,17)(H,15,16)/t5-/m0/s1
InChIKeyQCHMJNLVCJDXDW-YFKPBYRVSA-N
MW258.20 g/mol
LogP0.03
Rot. Bonds5

About (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid (PubChem CID 55009461) has the molecular formula C8H13F3N2O4 and a molecular weight of 258.20 g/mol. Its IUPAC name is (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid
PubChem CID55009461
Molecular FormulaC8H13F3N2O4
Molecular Weight258.20 g/mol
Exact Mass258.08
IUPAC Name(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid
SMILESCCN(CC(F)(F)F)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C8H13F3N2O4/c1-2-13(4-8(9,10)11)7(17)12-5(3-14)6(15)16/h5,14H,2-4H2,1H3,(H,12,17)(H,15,16)/t5-/m0/s1
InChIKeyQCHMJNLVCJDXDW-YFKPBYRVSA-N
XLogP0.03
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-hydroxy-2-(pyrrolidine-1-carbonylamino)propanoic acid
CID 61188583
(2S)-2-(dimethylcarbamoylamino)-3-hydroxypropanoic acid
CID 61196089
N-(Aminocarbonyl)serine
CID 3687740
(2R)-2-(carbamoylamino)-3-hydroxypropanoic acid
CID 2060516
N-carbamoyl-L-serine
CID 2088740
(2S)-2-[(2S)-2-aminopropanamido]-3-hydroxypropanoic acid; trifluoroacetic acid
CID 131713427
2-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-hydroxybutanoic acid
CID 55009410
2-[[Propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 55009420
3-Hydroxy-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 55009421
(2S)-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 55009566
2-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxybutanoic acid
CID 55009656
(2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 55009660

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid (CID 55009461) is (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid is CCN(CC(F)(F)F)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is QCHMJNLVCJDXDW-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H13F3N2O4/c1-2-13(4-8(9,10)11)7(17)12-5(3-14)6(15)16/h5,14H,2-4H2,1H3,(H,12,17)(H,15,16)/t5-/m0/s1.
What are the key properties of (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 258.20 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 55009461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).