(3R)-2-hydroxy-3-[3-(sulfamoylamino)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C12H16BN3O7S — CID 149203714

IUPAC(3R)-2-hydroxy-3-[3-(sulfamoylamino)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNS(=O)(=O)NCCC(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C12H16BN3O7S/c14-24(21,22)15-5-4-10(17)16-9-6-7-2-1-3-8(12(18)19)11(7)23-13(9)20/h1-3,9,15,20H,4-6H2,(H,16,17)(H,18,19)(H2,14,21,22)/t9-/m0/s1
InChIKeyXFERZVCWFVILBH-VIFPVBQESA-N
MW357.15 g/mol
LogP-1.99
Rot. Bonds6

About (3R)-2-hydroxy-3-[3-(sulfamoylamino)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-[3-(sulfamoylamino)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 149203714) has the molecular formula C12H16BN3O7S and a molecular weight of 357.15 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[3-(sulfamoylamino)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-hydroxy-3-[3-(sulfamoylamino)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID149203714
Molecular FormulaC12H16BN3O7S
Molecular Weight357.15 g/mol
Exact Mass357.08
IUPAC Name(3R)-2-hydroxy-3-[3-(sulfamoylamino)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNS(=O)(=O)NCCC(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C12H16BN3O7S/c14-24(21,22)15-5-4-10(17)16-9-6-7-2-1-3-8(12(18)19)11(7)23-13(9)20/h1-3,9,15,20H,4-6H2,(H,16,17)(H,18,19)(H2,14,21,22)/t9-/m0/s1
InChIKeyXFERZVCWFVILBH-VIFPVBQESA-N
XLogP-1.99
TPSA168.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 5-1.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-2-hydroxy-3-[3-(sulfamoylamino)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-(3-acetamidopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140739648
2-hydroxy-3-(5-oxohexanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749729
(3R)-3-[[2-[3,5-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275789
2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271137
(3R)-3-[[2-[2,3-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275781
2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739735
3-[[2-[4-[(2-aminoethylamino)methyl]phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 75298880
(3R)-2-hydroxy-3-(4-methoxyiminopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749658
3-[[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90462051
(3R)-3-[[2-[3,4-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76900957
2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 154053617
2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90461286

Frequently Asked Questions

What is the IUPAC name of (3R)-2-hydroxy-3-[3-(sulfamoylamino)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-2-hydroxy-3-[3-(sulfamoylamino)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 149203714) is (3R)-2-hydroxy-3-[3-(sulfamoylamino)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-2-hydroxy-3-[3-(sulfamoylamino)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-2-hydroxy-3-[3-(sulfamoylamino)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NS(=O)(=O)NCCC(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-2-hydroxy-3-[3-(sulfamoylamino)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is XFERZVCWFVILBH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16BN3O7S/c14-24(21,22)15-5-4-10(17)16-9-6-7-2-1-3-8(12(18)19)11(7)23-13(9)20/h1-3,9,15,20H,4-6H2,(H,16,17)(H,18,19)(H2,14,21,22)/t9-/m0/s1.
What are the key properties of (3R)-2-hydroxy-3-[3-(sulfamoylamino)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-3-[3-(sulfamoylamino)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 357.15 g/mol, XLogP of -1.99, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-hydroxy-3-[3-(sulfamoylamino)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 149203714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).