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

C13H17BN2O7S — CID 140739659

IUPAC(3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCS(=O)(=O)NCCC(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C13H17BN2O7S/c1-24(21,22)15-6-5-11(17)16-10-7-8-3-2-4-9(13(18)19)12(8)23-14(10)20/h2-4,10,15,20H,5-7H2,1H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyMWQLMQWTGVUGSR-JTQLQIEISA-N
MW356.17 g/mol
LogP-1.24
Rot. Bonds6

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

(3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 140739659) has the molecular formula C13H17BN2O7S and a molecular weight of 356.17 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID140739659
Molecular FormulaC13H17BN2O7S
Molecular Weight356.17 g/mol
Exact Mass356.08
IUPAC Name(3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCS(=O)(=O)NCCC(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C13H17BN2O7S/c1-24(21,22)15-6-5-11(17)16-10-7-8-3-2-4-9(13(18)19)12(8)23-14(10)20/h2-4,10,15,20H,5-7H2,1H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyMWQLMQWTGVUGSR-JTQLQIEISA-N
XLogP-1.24
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 5-1.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 140739659) is (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CS(=O)(=O)NCCC(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is MWQLMQWTGVUGSR-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17BN2O7S/c1-24(21,22)15-6-5-11(17)16-10-7-8-3-2-4-9(13(18)19)12(8)23-14(10)20/h2-4,10,15,20H,5-7H2,1H3,(H,16,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 356.17 g/mol, XLogP of -1.24, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 140739659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).