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

C9H13F3N2O4 — CID 55009660

IUPAC(2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NC(=O)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C9H13F3N2O4/c10-9(11,12)4-14(5-1-2-5)8(18)13-6(3-15)7(16)17/h5-6,15H,1-4H2,(H,13,18)(H,16,17)/t6-/m0/s1
InChIKeyOZGTTZKABKJGBG-LURJTMIESA-N
MW270.21 g/mol
LogP0.17
Rot. Bonds5

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

(2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid (PubChem CID 55009660) has the molecular formula C9H13F3N2O4 and a molecular weight of 270.21 g/mol. Its IUPAC name is (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid
PubChem CID55009660
Molecular FormulaC9H13F3N2O4
Molecular Weight270.21 g/mol
Exact Mass270.08
IUPAC Name(2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NC(=O)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C9H13F3N2O4/c10-9(11,12)4-14(5-1-2-5)8(18)13-6(3-15)7(16)17/h5-6,15H,1-4H2,(H,13,18)(H,16,17)/t6-/m0/s1
InChIKeyOZGTTZKABKJGBG-LURJTMIESA-N
XLogP0.17
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid (CID 55009660) is (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid is O=C(O)[C@H](CO)NC(=O)N(CC(F)(F)F)C1CC1.
What is the InChIKey of (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is OZGTTZKABKJGBG-LURJTMIESA-N. The full InChI is InChI=1S/C9H13F3N2O4/c10-9(11,12)4-14(5-1-2-5)8(18)13-6(3-15)7(16)17/h5-6,15H,1-4H2,(H,13,18)(H,16,17)/t6-/m0/s1.
What are the key properties of (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 270.21 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 55009660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).