(3R)-7-(cyclopropylmethoxy)-2-hydroxy-3-(C-methanimidoylsulfanylcarbonimidoyl)sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C15H17BN2O5S2 — CID 144990849

IUPAC(3R)-7-(cyclopropylmethoxy)-2-hydroxy-3-(C-methanimidoylsulfanylcarbonimidoyl)sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILES[H]/N=C(\S/C=N/[H])S[C@H]1Cc2ccc(OCC3CC3)c(C(=O)O)c2OB1O
InChIInChI=1S/C15H17BN2O5S2/c17-7-24-15(18)25-11-5-9-3-4-10(22-6-8-1-2-8)12(14(19)20)13(9)23-16(11)21/h3-4,7-8,11,17-18,21H,1-2,5-6H2,(H,19,20)/b17-7+,18-15+/t11-/m0/s1
InChIKeyYUPGRWQFQMJWKL-HITFCKIXSA-N
MW380.26 g/mol
LogP2.51
Rot. Bonds6

About (3R)-7-(cyclopropylmethoxy)-2-hydroxy-3-(C-methanimidoylsulfanylcarbonimidoyl)sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-7-(cyclopropylmethoxy)-2-hydroxy-3-(C-methanimidoylsulfanylcarbonimidoyl)sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 144990849) has the molecular formula C15H17BN2O5S2 and a molecular weight of 380.26 g/mol. Its IUPAC name is (3R)-7-(cyclopropylmethoxy)-2-hydroxy-3-(C-methanimidoylsulfanylcarbonimidoyl)sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-7-(cyclopropylmethoxy)-2-hydroxy-3-(C-methanimidoylsulfanylcarbonimidoyl)sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID144990849
Molecular FormulaC15H17BN2O5S2
Molecular Weight380.26 g/mol
Exact Mass380.07
IUPAC Name(3R)-7-(cyclopropylmethoxy)-2-hydroxy-3-(C-methanimidoylsulfanylcarbonimidoyl)sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILES[H]/N=C(\S/C=N/[H])S[C@H]1Cc2ccc(OCC3CC3)c(C(=O)O)c2OB1O
InChIInChI=1S/C15H17BN2O5S2/c17-7-24-15(18)25-11-5-9-3-4-10(22-6-8-1-2-8)12(14(19)20)13(9)23-16(11)21/h3-4,7-8,11,17-18,21H,1-2,5-6H2,(H,19,20)/b17-7+,18-15+/t11-/m0/s1
InChIKeyYUPGRWQFQMJWKL-HITFCKIXSA-N
XLogP2.51
TPSA123.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Related Compounds

(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
(3R)-7-(2,2-difluoroethoxy)-2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140786635
(3R)-2-hydroxy-7-methoxy-3-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142514088
(3R)-3-[[5-(2-aminoethoxy)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140786557
(3R)-2-hydroxy-7-(2-hydroxyethoxy)-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140780152
(3R)-3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978151
2-hydroxy-7-(oxetan-3-ylmethoxy)-3H-1,4,2-benzodioxaborinine-8-carboxylic acid
CID 174097167
(3R)-3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]sulfanyl-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142514050
3,4-bis(cyclopropylmethoxy)benzoic acid
CID 102594223
(3R)-7-ethyl-2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 157208025
2-amino-3-(cyclopropylmethoxy)-6-fluorobenzoic acid
CID 103586472
2-(cyclopropylmethoxy)-6-phenylbenzoic acid
CID 66629657

Frequently Asked Questions

What is the IUPAC name of (3R)-7-(cyclopropylmethoxy)-2-hydroxy-3-(C-methanimidoylsulfanylcarbonimidoyl)sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-7-(cyclopropylmethoxy)-2-hydroxy-3-(C-methanimidoylsulfanylcarbonimidoyl)sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 144990849) is (3R)-7-(cyclopropylmethoxy)-2-hydroxy-3-(C-methanimidoylsulfanylcarbonimidoyl)sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-7-(cyclopropylmethoxy)-2-hydroxy-3-(C-methanimidoylsulfanylcarbonimidoyl)sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-7-(cyclopropylmethoxy)-2-hydroxy-3-(C-methanimidoylsulfanylcarbonimidoyl)sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is [H]/N=C(\S/C=N/[H])S[C@H]1Cc2ccc(OCC3CC3)c(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-7-(cyclopropylmethoxy)-2-hydroxy-3-(C-methanimidoylsulfanylcarbonimidoyl)sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is YUPGRWQFQMJWKL-HITFCKIXSA-N. The full InChI is InChI=1S/C15H17BN2O5S2/c17-7-24-15(18)25-11-5-9-3-4-10(22-6-8-1-2-8)12(14(19)20)13(9)23-16(11)21/h3-4,7-8,11,17-18,21H,1-2,5-6H2,(H,19,20)/b17-7+,18-15+/t11-/m0/s1.
What are the key properties of (3R)-7-(cyclopropylmethoxy)-2-hydroxy-3-(C-methanimidoylsulfanylcarbonimidoyl)sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-7-(cyclopropylmethoxy)-2-hydroxy-3-(C-methanimidoylsulfanylcarbonimidoyl)sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 380.26 g/mol, XLogP of 2.51, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-(cyclopropylmethoxy)-2-hydroxy-3-(C-methanimidoylsulfanylcarbonimidoyl)sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 144990849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).