(2S)-2-[[5-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid

C15H27N9O6 — CID 145150985

About (2S)-2-[[5-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid

(2S)-2-[[5-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid (PubChem CID 145150985) has the molecular formula C15H27N9O6 and a molecular weight of 429.44 g/mol. Its IUPAC name is (2S)-2-[[5-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
• PubChem CID: 145150985
• Molecular Formula: C15H27N9O6
• Molecular Weight: 429.44 g/mol
• Exact Mass: 429.21
• IUPAC Name: (2S)-2-[[5-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
• SMILES: CC(=O)NC(CN=C(N)N)C[C@H](N)c1nnc(CNC(=O)N[C@H](C(=O)O)C(C)O)o1
• InChI: InChI=1S/C15H27N9O6/c1-6(25)11(13(27)28)22-15(29)20-5-10-23-24-12(30-10)9(16)3-8(21-7(2)26)4-19-14(17)18/h6,8-9,11,25H,3-5,16H2,1-2H3,(H,21,26)(H,27,28)(H4,17,18,19)(H2,20,22,29)/t6?,8?,9-,11-/m0/s1
• InChIKey: YTUQUDHBZSSLDL-WMUAKXSPSA-N
• XLogP: -3.13
• TPSA: 257.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.44
LogP ≤ 5	-3.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?

The IUPAC name of (2S)-2-[[5-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid (CID 145150985) is (2S)-2-[[5-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S)-2-[[5-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S)-2-[[5-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid is CC(=O)NC(CN=C(N)N)C[C@H](N)c1nnc(CNC(=O)N[C@H](C(=O)O)C(C)O)o1.

What is the InChIKey of (2S)-2-[[5-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?

The InChIKey is YTUQUDHBZSSLDL-WMUAKXSPSA-N. The full InChI is InChI=1S/C15H27N9O6/c1-6(25)11(13(27)28)22-15(29)20-5-10-23-24-12(30-10)9(16)3-8(21-7(2)26)4-19-14(17)18/h6,8-9,11,25H,3-5,16H2,1-2H3,(H,21,26)(H,27,28)(H4,17,18,19)(H2,20,22,29)/t6?,8?,9-,11-/m0/s1.

What are the key properties of (2S)-2-[[5-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?

(2S)-2-[[5-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 429.44 g/mol, XLogP of -3.13, 11 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 145150985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).