(2S)-2-[[(1S)-3-amino-1-[5-[(1R)-1-amino-2-methylsulfanylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid

C13H22N6O6S — CID 122535593

About (2S)-2-[[(1S)-3-amino-1-[5-[(1R)-1-amino-2-methylsulfanylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid

(2S)-2-[[(1S)-3-amino-1-[5-[(1R)-1-amino-2-methylsulfanylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 122535593) has the molecular formula C13H22N6O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is (2S)-2-[[(1S)-3-amino-1-[5-[(1R)-1-amino-2-methylsulfanylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-3-amino-1-[5-[(1R)-1-amino-2-methylsulfanylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
• PubChem CID: 122535593
• Molecular Formula: C13H22N6O6S
• Molecular Weight: 390.42 g/mol
• Exact Mass: 390.13
• IUPAC Name: (2S)-2-[[(1S)-3-amino-1-[5-[(1R)-1-amino-2-methylsulfanylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
• SMILES: CSC[C@H](N)c1nnc([C@H](CC(N)=O)NC(=O)N[C@H](C(=O)O)C(C)O)o1
• InChI: InChI=1S/C13H22N6O6S/c1-5(20)9(12(22)23)17-13(24)16-7(3-8(15)21)11-19-18-10(25-11)6(14)4-26-2/h5-7,9,20H,3-4,14H2,1-2H3,(H2,15,21)(H,22,23)(H2,16,17,24)/t5?,6-,7-,9-/m0/s1
• InChIKey: JEIZZSVTRKHPQJ-IQJSGTJYSA-N
• XLogP: -1.52
• TPSA: 206.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.42
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-3-amino-1-[5-[(1R)-1-amino-2-methylsulfanylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?

The IUPAC name of (2S)-2-[[(1S)-3-amino-1-[5-[(1R)-1-amino-2-methylsulfanylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid (CID 122535593) is (2S)-2-[[(1S)-3-amino-1-[5-[(1R)-1-amino-2-methylsulfanylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S)-2-[[(1S)-3-amino-1-[5-[(1R)-1-amino-2-methylsulfanylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S)-2-[[(1S)-3-amino-1-[5-[(1R)-1-amino-2-methylsulfanylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid is CSC[C@H](N)c1nnc([C@H](CC(N)=O)NC(=O)N[C@H](C(=O)O)C(C)O)o1.

What is the InChIKey of (2S)-2-[[(1S)-3-amino-1-[5-[(1R)-1-amino-2-methylsulfanylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?

The InChIKey is JEIZZSVTRKHPQJ-IQJSGTJYSA-N. The full InChI is InChI=1S/C13H22N6O6S/c1-5(20)9(12(22)23)17-13(24)16-7(3-8(15)21)11-19-18-10(25-11)6(14)4-26-2/h5-7,9,20H,3-4,14H2,1-2H3,(H2,15,21)(H,22,23)(H2,16,17,24)/t5?,6-,7-,9-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-3-amino-1-[5-[(1R)-1-amino-2-methylsulfanylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?

(2S)-2-[[(1S)-3-amino-1-[5-[(1R)-1-amino-2-methylsulfanylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 390.42 g/mol, XLogP of -1.52, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-3-amino-1-[5-[(1R)-1-amino-2-methylsulfanylethyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 122535593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).