2-[[[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]methylamino]sulfanylamino]-3-hydroxypropanoic acid;propanamide

C14H28N6O5S — CID 145150941

About 2-[[[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]methylamino]sulfanylamino]-3-hydroxypropanoic acid;propanamide

2-[[[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]methylamino]sulfanylamino]-3-hydroxypropanoic acid;propanamide (PubChem CID 145150941) has the molecular formula C14H28N6O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[[[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]methylamino]sulfanylamino]-3-hydroxypropanoic acid;propanamide.

Molecular Properties

• Compound Name: 2-[[[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]methylamino]sulfanylamino]-3-hydroxypropanoic acid;propanamide
• PubChem CID: 145150941
• Molecular Formula: C14H28N6O5S
• Molecular Weight: 392.48 g/mol
• Exact Mass: 392.18
• IUPAC Name: 2-[[[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]methylamino]sulfanylamino]-3-hydroxypropanoic acid;propanamide
• SMILES: CCC(C)C(N)c1nnc(CNSNC(CO)C(=O)O)o1.CCC(N)=O
• InChI: InChI=1S/C11H21N5O4S.C3H7NO/c1-3-6(2)9(12)10-15-14-8(20-10)4-13-21-16-7(5-17)11(18)19;1-2-3(4)5/h6-7,9,13,16-17H,3-5,12H2,1-2H3,(H,18,19);2H2,1H3,(H2,4,5)
• InChIKey: NAAFPBASGBOUTP-UHFFFAOYSA-N
• XLogP: -0.31
• TPSA: 189.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.48
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]methylamino]sulfanylamino]-3-hydroxypropanoic acid;propanamide?

The IUPAC name of 2-[[[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]methylamino]sulfanylamino]-3-hydroxypropanoic acid;propanamide (CID 145150941) is 2-[[[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]methylamino]sulfanylamino]-3-hydroxypropanoic acid;propanamide.

What is the SMILES notation for 2-[[[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]methylamino]sulfanylamino]-3-hydroxypropanoic acid;propanamide?

The canonical SMILES for 2-[[[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]methylamino]sulfanylamino]-3-hydroxypropanoic acid;propanamide is CCC(C)C(N)c1nnc(CNSNC(CO)C(=O)O)o1.CCC(N)=O.

What is the InChIKey of 2-[[[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]methylamino]sulfanylamino]-3-hydroxypropanoic acid;propanamide?

The InChIKey is NAAFPBASGBOUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O4S.C3H7NO/c1-3-6(2)9(12)10-15-14-8(20-10)4-13-21-16-7(5-17)11(18)19;1-2-3(4)5/h6-7,9,13,16-17H,3-5,12H2,1-2H3,(H,18,19);2H2,1H3,(H2,4,5).

What are the key properties of 2-[[[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]methylamino]sulfanylamino]-3-hydroxypropanoic acid;propanamide?

2-[[[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]methylamino]sulfanylamino]-3-hydroxypropanoic acid;propanamide has a molecular weight of 392.48 g/mol, XLogP of -0.31, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[5-(1-amino-2-methylbutyl)-1,3,4-oxadiazol-2-yl]methylamino]sulfanylamino]-3-hydroxypropanoic acid;propanamide is sourced from PubChem (CID 145150941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).