(3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C22H24BN5O8S — CID 161294977

About (3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 161294977) has the molecular formula C22H24BN5O8S and a molecular weight of 529.34 g/mol. Its IUPAC name is (3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 161294977
• Molecular Formula: C22H24BN5O8S
• Molecular Weight: 529.34 g/mol
• Exact Mass: 529.14
• IUPAC Name: (3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CCN1CCN(C(=O)NC(C(=O)C[C@@H]2Cc3cccc(C(=O)O)c3OB2O)c2csc(N)n2)C(=O)C1=O
• InChI: InChI=1S/C22H24BN5O8S/c1-2-27-6-7-28(19(31)18(27)30)22(34)26-16(14-10-37-21(24)25-14)15(29)9-12-8-11-4-3-5-13(20(32)33)17(11)36-23(12)35/h3-5,10,12,16,35H,2,6-9H2,1H3,(H2,24,25)(H,26,34)(H,32,33)/t12-,16?/m0/s1
• InChIKey: VGVXDGKLZPUUKM-HKALDPMFSA-N
• XLogP: 0.31
• TPSA: 192.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.34
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 161294977) is (3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)C[C@@H]2Cc3cccc(C(=O)O)c3OB2O)c2csc(N)n2)C(=O)C1=O.

What is the InChIKey of (3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is VGVXDGKLZPUUKM-HKALDPMFSA-N. The full InChI is InChI=1S/C22H24BN5O8S/c1-2-27-6-7-28(19(31)18(27)30)22(34)26-16(14-10-37-21(24)25-14)15(29)9-12-8-11-4-3-5-13(20(32)33)17(11)36-23(12)35/h3-5,10,12,16,35H,2,6-9H2,1H3,(H2,24,25)(H,26,34)(H,32,33)/t12-,16?/m0/s1.

What are the key properties of (3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 529.34 g/mol, XLogP of 0.31, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 161294977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).