(2S)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid

C10H16F3N3O4 — CID 62969693

IUPAC(2S)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)[C@H](CO)NC(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H16F3N3O4/c11-10(12,13)6-15-1-3-16(4-2-15)9(20)14-7(5-17)8(18)19/h7,17H,1-6H2,(H,14,20)(H,18,19)/t7-/m0/s1
InChIKeyUDGPDTYBUIQXEH-ZETCQYMHSA-N
MW299.25 g/mol
LogP-0.68
Rot. Bonds4

About (2S)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid

(2S)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid (PubChem CID 62969693) has the molecular formula C10H16F3N3O4 and a molecular weight of 299.25 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
PubChem CID62969693
Molecular FormulaC10H16F3N3O4
Molecular Weight299.25 g/mol
Exact Mass299.11
IUPAC Name(2S)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)[C@H](CO)NC(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H16F3N3O4/c11-10(12,13)6-15-1-3-16(4-2-15)9(20)14-7(5-17)8(18)19/h7,17H,1-6H2,(H,14,20)(H,18,19)/t7-/m0/s1
InChIKeyUDGPDTYBUIQXEH-ZETCQYMHSA-N
XLogP-0.68
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 80756389
2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
CID 62971616
3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
CID 62969872
(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]-3-hydroxypropanoic acid
CID 55003085
3-hydroxy-2-[[4-(3-methoxy-3-oxopropyl)piperazine-1-carbonyl]amino]propanoic acid
CID 115535319
(2R)-3-hydroxy-2-[(4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 80750387
3-hydroxy-2-[(4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 61188214
(2R)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]-3-hydroxypropanoic acid
CID 80757592
3-hydroxy-2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 81115681
N-[(2R)-4-methylpentan-2-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 97240768
[(2S)-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]carbamic acid
CID 174209880
3-hydroxy-2-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]propanoic acid
CID 106836832

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid (CID 62969693) is (2S)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid is O=C(O)[C@H](CO)NC(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of (2S)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid?
The InChIKey is UDGPDTYBUIQXEH-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H16F3N3O4/c11-10(12,13)6-15-1-3-16(4-2-15)9(20)14-7(5-17)8(18)19/h7,17H,1-6H2,(H,14,20)(H,18,19)/t7-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid?
(2S)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid has a molecular weight of 299.25 g/mol, XLogP of -0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 62969693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).