(2S)-2-[[(1S)-4-amino-1-[5-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid

C15H23F3N6O9 — CID 138319668

IUPAC(2S)-2-[[(1S)-4-amino-1-[5-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid
SMILESC[C@@H](O)[C@H](N)c1nnc([C@H](CCC(N)=O)NC(=O)N[C@@H](CO)C(=O)O)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H22N6O7.C2HF3O2/c1-5(21)9(15)11-19-18-10(26-11)6(2-3-8(14)22)16-13(25)17-7(4-20)12(23)24;3-2(4,5)1(6)7/h5-7,9,20-21H,2-4,15H2,1H3,(H2,14,22)(H,23,24)(H2,16,17,25);(H,6,7)/t5-,6+,7+,9+;/m1./s1
InChIKeyPYCIDBUEUQEHMB-UGQQCFMUSA-N
MW488.38 g/mol
LogP-1.87
Rot. Bonds10

About (2S)-2-[[(1S)-4-amino-1-[5-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[[(1S)-4-amino-1-[5-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 138319668) has the molecular formula C15H23F3N6O9 and a molecular weight of 488.38 g/mol. Its IUPAC name is (2S)-2-[[(1S)-4-amino-1-[5-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-4-amino-1-[5-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID138319668
Molecular FormulaC15H23F3N6O9
Molecular Weight488.38 g/mol
Exact Mass488.15
IUPAC Name(2S)-2-[[(1S)-4-amino-1-[5-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid
SMILESC[C@@H](O)[C@H](N)c1nnc([C@H](CCC(N)=O)NC(=O)N[C@@H](CO)C(=O)O)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H22N6O7.C2HF3O2/c1-5(21)9(15)11-19-18-10(26-11)6(2-3-8(14)22)16-13(25)17-7(4-20)12(23)24;3-2(4,5)1(6)7/h5-7,9,20-21H,2-4,15H2,1H3,(H2,14,22)(H,23,24)(H2,16,17,25);(H,6,7)/t5-,6+,7+,9+;/m1./s1
InChIKeyPYCIDBUEUQEHMB-UGQQCFMUSA-N
XLogP-1.87
TPSA264.22 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.38
LogP ≤ 5-1.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[(1S)-4-amino-1-[5-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-4-amino-1-[5-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[(1S)-4-amino-1-[5-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid (CID 138319668) is (2S)-2-[[(1S)-4-amino-1-[5-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[(1S)-4-amino-1-[5-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[(1S)-4-amino-1-[5-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid is C[C@@H](O)[C@H](N)c1nnc([C@H](CCC(N)=O)NC(=O)N[C@@H](CO)C(=O)O)o1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[(1S)-4-amino-1-[5-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PYCIDBUEUQEHMB-UGQQCFMUSA-N. The full InChI is InChI=1S/C13H22N6O7.C2HF3O2/c1-5(21)9(15)11-19-18-10(26-11)6(2-3-8(14)22)16-13(25)17-7(4-20)12(23)24;3-2(4,5)1(6)7/h5-7,9,20-21H,2-4,15H2,1H3,(H2,14,22)(H,23,24)(H2,16,17,25);(H,6,7)/t5-,6+,7+,9+;/m1./s1.
What are the key properties of (2S)-2-[[(1S)-4-amino-1-[5-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[[(1S)-4-amino-1-[5-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 488.38 g/mol, XLogP of -1.87, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-4-amino-1-[5-[(1S,2R)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138319668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).