(3R)-2-hydroxy-7-(2-hydroxyethoxy)-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C14H18BNO7S — CID 140780152

IUPAC(3R)-2-hydroxy-7-(2-hydroxyethoxy)-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCSCC(=O)N[C@H]1Cc2ccc(OCCO)c(C(=O)O)c2OB1O
InChIInChI=1S/C14H18BNO7S/c1-24-7-11(18)16-10-6-8-2-3-9(22-5-4-17)12(14(19)20)13(8)23-15(10)21/h2-3,10,17,21H,4-7H2,1H3,(H,16,18)(H,19,20)/t10-/m0/s1
InChIKeyDWAVJBMPDZVXOF-JTQLQIEISA-N
MW355.18 g/mol
LogP-0.44
Rot. Bonds7

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

(3R)-2-hydroxy-7-(2-hydroxyethoxy)-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 140780152) has the molecular formula C14H18BNO7S and a molecular weight of 355.18 g/mol. Its IUPAC name is (3R)-2-hydroxy-7-(2-hydroxyethoxy)-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-hydroxy-7-(2-hydroxyethoxy)-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID140780152
Molecular FormulaC14H18BNO7S
Molecular Weight355.18 g/mol
Exact Mass355.09
IUPAC Name(3R)-2-hydroxy-7-(2-hydroxyethoxy)-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCSCC(=O)N[C@H]1Cc2ccc(OCCO)c(C(=O)O)c2OB1O
InChIInChI=1S/C14H18BNO7S/c1-24-7-11(18)16-10-6-8-2-3-9(22-5-4-17)12(14(19)20)13(8)23-15(10)21/h2-3,10,17,21H,4-7H2,1H3,(H,16,18)(H,19,20)/t10-/m0/s1
InChIKeyDWAVJBMPDZVXOF-JTQLQIEISA-N
XLogP-0.44
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R)-2-hydroxy-7-(2-hydroxyethoxy)-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140780171
(3R)-3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978151
2,2-dimethylpropanoyloxymethyl (3R)-7-fluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140780161
5,7-difluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 123925634
ethyl 2-hydroxy-7-methoxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978263
(3R)-3-acetamido-7-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978034
ethyl 3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978393
(3R)-2-hydroxy-7-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142514094
(4R)-7-cyclobutyloxy-2-hydroxy-4-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 160651508
2-hydroxy-3-[[2-(methoxycarbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749762
(3R)-3-(3-formamido-2-oxopropyl)-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 146836612
N-[(3R)-7-chloro-8-[ethoxy(hydroxy)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]propanamide
CID 153063691

Frequently Asked Questions

What is the IUPAC name of (3R)-2-hydroxy-7-(2-hydroxyethoxy)-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-2-hydroxy-7-(2-hydroxyethoxy)-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 140780152) is (3R)-2-hydroxy-7-(2-hydroxyethoxy)-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-2-hydroxy-7-(2-hydroxyethoxy)-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-2-hydroxy-7-(2-hydroxyethoxy)-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CSCC(=O)N[C@H]1Cc2ccc(OCCO)c(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-2-hydroxy-7-(2-hydroxyethoxy)-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is DWAVJBMPDZVXOF-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18BNO7S/c1-24-7-11(18)16-10-6-8-2-3-9(22-5-4-17)12(14(19)20)13(8)23-15(10)21/h2-3,10,17,21H,4-7H2,1H3,(H,16,18)(H,19,20)/t10-/m0/s1.
What are the key properties of (3R)-2-hydroxy-7-(2-hydroxyethoxy)-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-7-(2-hydroxyethoxy)-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 355.18 g/mol, XLogP of -0.44, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-hydroxy-7-(2-hydroxyethoxy)-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 140780152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).