(1aR,7bS)-5-[2-(2-amino-4,5-dihydroimidazol-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

C15H18BN3O4S — CID 174138658

IUPAC(1aR,7bS)-5-[2-(2-amino-4,5-dihydroimidazol-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
SMILESNC1=NCCN1CCSc1ccc2c(c1C(=O)O)OB(O)[C@@H]1C[C@H]21
InChIInChI=1S/C15H18BN3O4S/c17-15-18-3-4-19(15)5-6-24-11-2-1-8-9-7-10(9)16(22)23-13(8)12(11)14(20)21/h1-2,9-10,22H,3-7H2,(H2,17,18)(H,20,21)/t9-,10-/m1/s1
InChIKeyNPHNCJWYGWZCJQ-NXEZZACHSA-N
MW347.21 g/mol
LogP0.84
Rot. Bonds5

About (1aR,7bS)-5-[2-(2-amino-4,5-dihydroimidazol-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

(1aR,7bS)-5-[2-(2-amino-4,5-dihydroimidazol-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (PubChem CID 174138658) has the molecular formula C15H18BN3O4S and a molecular weight of 347.21 g/mol. Its IUPAC name is (1aR,7bS)-5-[2-(2-amino-4,5-dihydroimidazol-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.

Molecular Properties

Compound Name(1aR,7bS)-5-[2-(2-amino-4,5-dihydroimidazol-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
PubChem CID174138658
Molecular FormulaC15H18BN3O4S
Molecular Weight347.21 g/mol
Exact Mass347.11
IUPAC Name(1aR,7bS)-5-[2-(2-amino-4,5-dihydroimidazol-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
SMILESNC1=NCCN1CCSc1ccc2c(c1C(=O)O)OB(O)[C@@H]1C[C@H]21
InChIInChI=1S/C15H18BN3O4S/c17-15-18-3-4-19(15)5-6-24-11-2-1-8-9-7-10(9)16(22)23-13(8)12(11)14(20)21/h1-2,9-10,22H,3-7H2,(H2,17,18)(H,20,21)/t9-,10-/m1/s1
InChIKeyNPHNCJWYGWZCJQ-NXEZZACHSA-N
XLogP0.84
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1aR,7bS)-5-[2-(2-amino-4,5-dihydroimidazol-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-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

Frequently Asked Questions

What is the IUPAC name of (1aR,7bS)-5-[2-(2-amino-4,5-dihydroimidazol-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
The IUPAC name of (1aR,7bS)-5-[2-(2-amino-4,5-dihydroimidazol-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (CID 174138658) is (1aR,7bS)-5-[2-(2-amino-4,5-dihydroimidazol-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.
What is the SMILES notation for (1aR,7bS)-5-[2-(2-amino-4,5-dihydroimidazol-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
The canonical SMILES for (1aR,7bS)-5-[2-(2-amino-4,5-dihydroimidazol-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is NC1=NCCN1CCSc1ccc2c(c1C(=O)O)OB(O)[C@@H]1C[C@H]21.
What is the InChIKey of (1aR,7bS)-5-[2-(2-amino-4,5-dihydroimidazol-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
The InChIKey is NPHNCJWYGWZCJQ-NXEZZACHSA-N. The full InChI is InChI=1S/C15H18BN3O4S/c17-15-18-3-4-19(15)5-6-24-11-2-1-8-9-7-10(9)16(22)23-13(8)12(11)14(20)21/h1-2,9-10,22H,3-7H2,(H2,17,18)(H,20,21)/t9-,10-/m1/s1.
What are the key properties of (1aR,7bS)-5-[2-(2-amino-4,5-dihydroimidazol-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
(1aR,7bS)-5-[2-(2-amino-4,5-dihydroimidazol-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid has a molecular weight of 347.21 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7bS)-5-[2-(2-amino-4,5-dihydroimidazol-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is sourced from PubChem (CID 174138658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).