(2S,3S)-2-[[(1S)-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxo-4-(propylamino)butyl]carbamoylamino]-3-hydroxybutanoic acid

C16H28N6O7 — CID 171345121

About (2S,3S)-2-[[(1S)-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxo-4-(propylamino)butyl]carbamoylamino]-3-hydroxybutanoic acid

(2S,3S)-2-[[(1S)-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxo-4-(propylamino)butyl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 171345121) has the molecular formula C16H28N6O7 and a molecular weight of 416.44 g/mol. Its IUPAC name is (2S,3S)-2-[[(1S)-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxo-4-(propylamino)butyl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(1S)-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxo-4-(propylamino)butyl]carbamoylamino]-3-hydroxybutanoic acid
• PubChem CID: 171345121
• Molecular Formula: C16H28N6O7
• Molecular Weight: 416.44 g/mol
• Exact Mass: 416.20
• IUPAC Name: (2S,3S)-2-[[(1S)-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxo-4-(propylamino)butyl]carbamoylamino]-3-hydroxybutanoic acid
• SMILES: CCCNC(=O)CC[C@H](NC(=O)N[C@H](C(=O)O)[C@H](C)O)c1nc([C@@H](N)CO)no1
• InChI: InChI=1S/C16H28N6O7/c1-3-6-18-11(25)5-4-10(14-21-13(22-29-14)9(17)7-23)19-16(28)20-12(8(2)24)15(26)27/h8-10,12,23-24H,3-7,17H2,1-2H3,(H,18,25)(H,26,27)(H2,19,20,28)/t8-,9-,10-,12-/m0/s1
• InChIKey: YZLYUYDWVJSYRO-GMOBBJLQSA-N
• XLogP: -1.46
• TPSA: 212.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.44
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S,3S)-2-[[(1S)-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxo-4-(propylamino)butyl]carbamoylamino]-3-hydroxybutanoic acid (CID 171345121) is (2S,3S)-2-[[(1S)-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxo-4-(propylamino)butyl]carbamoylamino]-3-hydroxybutanoic acid.

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

The canonical SMILES for (2S,3S)-2-[[(1S)-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxo-4-(propylamino)butyl]carbamoylamino]-3-hydroxybutanoic acid is CCCNC(=O)CC[C@H](NC(=O)N[C@H](C(=O)O)[C@H](C)O)c1nc([C@@H](N)CO)no1.

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

The InChIKey is YZLYUYDWVJSYRO-GMOBBJLQSA-N. The full InChI is InChI=1S/C16H28N6O7/c1-3-6-18-11(25)5-4-10(14-21-13(22-29-14)9(17)7-23)19-16(28)20-12(8(2)24)15(26)27/h8-10,12,23-24H,3-7,17H2,1-2H3,(H,18,25)(H,26,27)(H2,19,20,28)/t8-,9-,10-,12-/m0/s1.

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

(2S,3S)-2-[[(1S)-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxo-4-(propylamino)butyl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 416.44 g/mol, XLogP of -1.46, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(1S)-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-4-oxo-4-(propylamino)butyl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 171345121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).