(2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid

C9H13F3N2O3 — CID 55009905

IUPAC(2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)N(CC(F)(F)F)C1CC1)C(=O)O
InChIInChI=1S/C9H13F3N2O3/c1-5(7(15)16)13-8(17)14(6-2-3-6)4-9(10,11)12/h5-6H,2-4H2,1H3,(H,13,17)(H,15,16)/t5-/m0/s1
InChIKeyPNLQLROWXORAHN-YFKPBYRVSA-N
MW254.21 g/mol
LogP1.20
Rot. Bonds4

About (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid

(2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid (PubChem CID 55009905) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
PubChem CID55009905
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name(2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)N(CC(F)(F)F)C1CC1)C(=O)O
InChIInChI=1S/C9H13F3N2O3/c1-5(7(15)16)13-8(17)14(6-2-3-6)4-9(10,11)12/h5-6H,2-4H2,1H3,(H,13,17)(H,15,16)/t5-/m0/s1
InChIKeyPNLQLROWXORAHN-YFKPBYRVSA-N
XLogP1.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid (CID 55009905) is (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid is C[C@H](NC(=O)N(CC(F)(F)F)C1CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
The InChIKey is PNLQLROWXORAHN-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-5(7(15)16)13-8(17)14(6-2-3-6)4-9(10,11)12/h5-6H,2-4H2,1H3,(H,13,17)(H,15,16)/t5-/m0/s1.
What are the key properties of (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
(2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid has a molecular weight of 254.21 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 55009905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).