(2S)-2-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid

C9H15F3N2O4 — CID 107839321

IUPAC(2S)-2-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C9H15F3N2O4/c1-5(2)14(4-9(10,11)12)8(18)13-3-6(15)7(16)17/h5-6,15H,3-4H2,1-2H3,(H,13,18)(H,16,17)/t6-/m0/s1
InChIKeyIPTAPZQJHKXRMW-LURJTMIESA-N
MW272.22 g/mol
LogP0.41
Rot. Bonds5

About (2S)-2-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid

(2S)-2-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid (PubChem CID 107839321) has the molecular formula C9H15F3N2O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
PubChem CID107839321
Molecular FormulaC9H15F3N2O4
Molecular Weight272.22 g/mol
Exact Mass272.10
IUPAC Name(2S)-2-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C9H15F3N2O4/c1-5(2)14(4-9(10,11)12)8(18)13-3-6(15)7(16)17/h5-6,15H,3-4H2,1-2H3,(H,13,18)(H,16,17)/t6-/m0/s1
InChIKeyIPTAPZQJHKXRMW-LURJTMIESA-N
XLogP0.41
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid (CID 107839321) is (2S)-2-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid is CC(C)N(CC(F)(F)F)C(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
The InChIKey is IPTAPZQJHKXRMW-LURJTMIESA-N. The full InChI is InChI=1S/C9H15F3N2O4/c1-5(2)14(4-9(10,11)12)8(18)13-3-6(15)7(16)17/h5-6,15H,3-4H2,1-2H3,(H,13,18)(H,16,17)/t6-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid?
(2S)-2-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid has a molecular weight of 272.22 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 107839321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).