(3R)-3-[3-[1-[(2-amino-1,3-thiazol-4-yl)methyl]tetrazol-5-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C17H17BN6O5S — CID 161016350

IUPAC(3R)-3-[3-[1-[(2-amino-1,3-thiazol-4-yl)methyl]tetrazol-5-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNc1nc(Cn2nnnc2CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)cs1
InChIInChI=1S/C17H17BN6O5S/c19-17-20-11(8-30-17)7-24-14(21-22-23-24)6-12(25)5-10-4-9-2-1-3-13(16(26)27)15(9)29-18(10)28/h1-3,8,10,28H,4-7H2,(H2,19,20)(H,26,27)/t10-/m1/s1
InChIKeyUJHWQNRTIMRBBK-SNVBAGLBSA-N
MW428.24 g/mol
LogP0.45
Rot. Bonds7

About (3R)-3-[3-[1-[(2-amino-1,3-thiazol-4-yl)methyl]tetrazol-5-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[3-[1-[(2-amino-1,3-thiazol-4-yl)methyl]tetrazol-5-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 161016350) has the molecular formula C17H17BN6O5S and a molecular weight of 428.24 g/mol. Its IUPAC name is (3R)-3-[3-[1-[(2-amino-1,3-thiazol-4-yl)methyl]tetrazol-5-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[3-[1-[(2-amino-1,3-thiazol-4-yl)methyl]tetrazol-5-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID161016350
Molecular FormulaC17H17BN6O5S
Molecular Weight428.24 g/mol
Exact Mass428.11
IUPAC Name(3R)-3-[3-[1-[(2-amino-1,3-thiazol-4-yl)methyl]tetrazol-5-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNc1nc(Cn2nnnc2CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)cs1
InChIInChI=1S/C17H17BN6O5S/c19-17-20-11(8-30-17)7-24-14(21-22-23-24)6-12(25)5-10-4-9-2-1-3-13(16(26)27)15(9)29-18(10)28/h1-3,8,10,28H,4-7H2,(H2,19,20)(H,26,27)/t10-/m1/s1
InChIKeyUJHWQNRTIMRBBK-SNVBAGLBSA-N
XLogP0.45
TPSA166.34 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.24
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[1-[(2-amino-1,3-thiazol-4-yl)methyl]tetrazol-5-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[3-[1-[(2-amino-1,3-thiazol-4-yl)methyl]tetrazol-5-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 161016350) is (3R)-3-[3-[1-[(2-amino-1,3-thiazol-4-yl)methyl]tetrazol-5-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[3-[1-[(2-amino-1,3-thiazol-4-yl)methyl]tetrazol-5-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[3-[1-[(2-amino-1,3-thiazol-4-yl)methyl]tetrazol-5-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Nc1nc(Cn2nnnc2CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)cs1.
What is the InChIKey of (3R)-3-[3-[1-[(2-amino-1,3-thiazol-4-yl)methyl]tetrazol-5-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is UJHWQNRTIMRBBK-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H17BN6O5S/c19-17-20-11(8-30-17)7-24-14(21-22-23-24)6-12(25)5-10-4-9-2-1-3-13(16(26)27)15(9)29-18(10)28/h1-3,8,10,28H,4-7H2,(H2,19,20)(H,26,27)/t10-/m1/s1.
What are the key properties of (3R)-3-[3-[1-[(2-amino-1,3-thiazol-4-yl)methyl]tetrazol-5-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[3-[1-[(2-amino-1,3-thiazol-4-yl)methyl]tetrazol-5-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 428.24 g/mol, XLogP of 0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[1-[(2-amino-1,3-thiazol-4-yl)methyl]tetrazol-5-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 161016350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).