(3R,4S)-3-[[(2S)-2-aminopropanoyl]amino]-1-(2-azaspiro[3.3]heptan-2-ylsulfonyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C17H31BN4O7S — CID 167614263

About (3R,4S)-3-[[(2S)-2-aminopropanoyl]amino]-1-(2-azaspiro[3.3]heptan-2-ylsulfonyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-[[(2S)-2-aminopropanoyl]amino]-1-(2-azaspiro[3.3]heptan-2-ylsulfonyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 167614263) has the molecular formula C17H31BN4O7S and a molecular weight of 446.34 g/mol. Its IUPAC name is (3R,4S)-3-[[(2S)-2-aminopropanoyl]amino]-1-(2-azaspiro[3.3]heptan-2-ylsulfonyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-[[(2S)-2-aminopropanoyl]amino]-1-(2-azaspiro[3.3]heptan-2-ylsulfonyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 167614263
• Molecular Formula: C17H31BN4O7S
• Molecular Weight: 446.34 g/mol
• Exact Mass: 446.20
• IUPAC Name: (3R,4S)-3-[[(2S)-2-aminopropanoyl]amino]-1-(2-azaspiro[3.3]heptan-2-ylsulfonyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• SMILES: C[C@H](N)C(=O)N[C@@]1(C(=O)O)CN(S(=O)(=O)N2CC3(CCC3)C2)C[C@@H]1CCCB(O)O
• InChI: InChI=1S/C17H31BN4O7S/c1-12(19)14(23)20-17(15(24)25)11-21(8-13(17)4-2-7-18(26)27)30(28,29)22-9-16(10-22)5-3-6-16/h12-13,26-27H,2-11,19H2,1H3,(H,20,23)(H,24,25)/t12-,13-,17-/m0/s1
• InChIKey: JAVDAKZNKWZICE-DCGLDWPTSA-N
• XLogP: -1.81
• TPSA: 173.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.34
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[[(2S)-2-aminopropanoyl]amino]-1-(2-azaspiro[3.3]heptan-2-ylsulfonyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-3-[[(2S)-2-aminopropanoyl]amino]-1-(2-azaspiro[3.3]heptan-2-ylsulfonyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 167614263) is (3R,4S)-3-[[(2S)-2-aminopropanoyl]amino]-1-(2-azaspiro[3.3]heptan-2-ylsulfonyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R,4S)-3-[[(2S)-2-aminopropanoyl]amino]-1-(2-azaspiro[3.3]heptan-2-ylsulfonyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R,4S)-3-[[(2S)-2-aminopropanoyl]amino]-1-(2-azaspiro[3.3]heptan-2-ylsulfonyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is C[C@H](N)C(=O)N[C@@]1(C(=O)O)CN(S(=O)(=O)N2CC3(CCC3)C2)C[C@@H]1CCCB(O)O.

What is the InChIKey of (3R,4S)-3-[[(2S)-2-aminopropanoyl]amino]-1-(2-azaspiro[3.3]heptan-2-ylsulfonyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The InChIKey is JAVDAKZNKWZICE-DCGLDWPTSA-N. The full InChI is InChI=1S/C17H31BN4O7S/c1-12(19)14(23)20-17(15(24)25)11-21(8-13(17)4-2-7-18(26)27)30(28,29)22-9-16(10-22)5-3-6-16/h12-13,26-27H,2-11,19H2,1H3,(H,20,23)(H,24,25)/t12-,13-,17-/m0/s1.

What are the key properties of (3R,4S)-3-[[(2S)-2-aminopropanoyl]amino]-1-(2-azaspiro[3.3]heptan-2-ylsulfonyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

(3R,4S)-3-[[(2S)-2-aminopropanoyl]amino]-1-(2-azaspiro[3.3]heptan-2-ylsulfonyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 446.34 g/mol, XLogP of -1.81, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-[[(2S)-2-aminopropanoyl]amino]-1-(2-azaspiro[3.3]heptan-2-ylsulfonyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167614263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).