(2S)-2-hydroxy-4-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid

C11H18F3N3O4 — CID 107839793

IUPAC(2S)-2-hydroxy-4-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)[C@@H](O)CCNC(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3O4/c12-11(13,14)7-16-3-5-17(6-4-16)10(21)15-2-1-8(18)9(19)20/h8,18H,1-7H2,(H,15,21)(H,19,20)/t8-/m0/s1
InChIKeyQWIKBTYDYXPZAQ-QMMMGPOBSA-N
MW313.28 g/mol
LogP-0.29
Rot. Bonds5

About (2S)-2-hydroxy-4-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid

(2S)-2-hydroxy-4-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid (PubChem CID 107839793) has the molecular formula C11H18F3N3O4 and a molecular weight of 313.28 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
PubChem CID107839793
Molecular FormulaC11H18F3N3O4
Molecular Weight313.28 g/mol
Exact Mass313.12
IUPAC Name(2S)-2-hydroxy-4-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)[C@@H](O)CCNC(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3O4/c12-11(13,14)7-16-3-5-17(6-4-16)10(21)15-2-1-8(18)9(19)20/h8,18H,1-7H2,(H,15,21)(H,19,20)/t8-/m0/s1
InChIKeyQWIKBTYDYXPZAQ-QMMMGPOBSA-N
XLogP-0.29
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-hydroxy-4-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

2-Hydroxy-3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 66165736
(2S)-2-hydroxy-4-(4,4,4-trifluorobutan-2-ylcarbamoylamino)butanoic acid
CID 105945076
(2S)-2-hydroxy-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid
CID 106294947
2-Hydroxy-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 107835078
(2S)-2-hydroxy-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 107835126
2-Hydroxy-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 107838609
(2S)-2-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 107838611
(2S)-4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107839306
4-[[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107839316
2-Hydroxy-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 107839318
2-Hydroxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 107839320
2-Hydroxy-4-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
CID 107839792

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid (CID 107839793) is (2S)-2-hydroxy-4-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid is O=C(O)[C@@H](O)CCNC(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of (2S)-2-hydroxy-4-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid?
The InChIKey is QWIKBTYDYXPZAQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18F3N3O4/c12-11(13,14)7-16-3-5-17(6-4-16)10(21)15-2-1-8(18)9(19)20/h8,18H,1-7H2,(H,15,21)(H,19,20)/t8-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid?
(2S)-2-hydroxy-4-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid has a molecular weight of 313.28 g/mol, XLogP of -0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 107839793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).