(3R)-3-[(2-carbamimidoylsulfanyl-2-iminoacetyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C12H12BFN4O5S — CID 152880823

IUPAC(3R)-3-[(2-carbamimidoylsulfanyl-2-iminoacetyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILES[H]/N=C(\S/C(N)=N/[H])C(=O)N[C@H]1Cc2ccc(F)c(C(=O)O)c2OB1O
InChIInChI=1S/C12H12BFN4O5S/c14-5-2-1-4-3-6(18-10(19)9(15)24-12(16)17)13(22)23-8(4)7(5)11(20)21/h1-2,6,15,22H,3H2,(H3,16,17)(H,18,19)(H,20,21)/b15-9-/t6-/m0/s1
InChIKeyUBIUQPNZVRUMCR-ZTEADGEESA-N
MW354.13 g/mol
LogP-0.43
Rot. Bonds2

About (3R)-3-[(2-carbamimidoylsulfanyl-2-iminoacetyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[(2-carbamimidoylsulfanyl-2-iminoacetyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 152880823) has the molecular formula C12H12BFN4O5S and a molecular weight of 354.13 g/mol. Its IUPAC name is (3R)-3-[(2-carbamimidoylsulfanyl-2-iminoacetyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(2-carbamimidoylsulfanyl-2-iminoacetyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID152880823
Molecular FormulaC12H12BFN4O5S
Molecular Weight354.13 g/mol
Exact Mass354.06
IUPAC Name(3R)-3-[(2-carbamimidoylsulfanyl-2-iminoacetyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILES[H]/N=C(\S/C(N)=N/[H])C(=O)N[C@H]1Cc2ccc(F)c(C(=O)O)c2OB1O
InChIInChI=1S/C12H12BFN4O5S/c14-5-2-1-4-3-6(18-10(19)9(15)24-12(16)17)13(22)23-8(4)7(5)11(20)21/h1-2,6,15,22H,3H2,(H3,16,17)(H,18,19)(H,20,21)/b15-9-/t6-/m0/s1
InChIKeyUBIUQPNZVRUMCR-ZTEADGEESA-N
XLogP-0.43
TPSA169.58 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.13
LogP ≤ 5-0.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-carbamimidoylsulfanyl-2-iminoacetyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[(2-carbamimidoylsulfanyl-2-iminoacetyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 152880823) is (3R)-3-[(2-carbamimidoylsulfanyl-2-iminoacetyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[(2-carbamimidoylsulfanyl-2-iminoacetyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[(2-carbamimidoylsulfanyl-2-iminoacetyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is [H]/N=C(\S/C(N)=N/[H])C(=O)N[C@H]1Cc2ccc(F)c(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-3-[(2-carbamimidoylsulfanyl-2-iminoacetyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is UBIUQPNZVRUMCR-ZTEADGEESA-N. The full InChI is InChI=1S/C12H12BFN4O5S/c14-5-2-1-4-3-6(18-10(19)9(15)24-12(16)17)13(22)23-8(4)7(5)11(20)21/h1-2,6,15,22H,3H2,(H3,16,17)(H,18,19)(H,20,21)/b15-9-/t6-/m0/s1.
What are the key properties of (3R)-3-[(2-carbamimidoylsulfanyl-2-iminoacetyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[(2-carbamimidoylsulfanyl-2-iminoacetyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 354.13 g/mol, XLogP of -0.43, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-carbamimidoylsulfanyl-2-iminoacetyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 152880823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).