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

C18H20BN3O5 — CID 90281603

IUPAC(3R)-3-[2-(2-aminoethylcarbamoyl)anilino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCCNC(=O)c1ccccc1N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C18H20BN3O5/c20-8-9-21-17(23)12-5-1-2-7-14(12)22-15-10-11-4-3-6-13(18(24)25)16(11)27-19(15)26/h1-7,15,22,26H,8-10,20H2,(H,21,23)(H,24,25)/t15-/m0/s1
InChIKeyYSMJBYHLFVDLAS-HNNXBMFYSA-N
MW369.19 g/mol
LogP0.51
Rot. Bonds6

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

(3R)-3-[2-(2-aminoethylcarbamoyl)anilino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 90281603) has the molecular formula C18H20BN3O5 and a molecular weight of 369.19 g/mol. Its IUPAC name is (3R)-3-[2-(2-aminoethylcarbamoyl)anilino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[2-(2-aminoethylcarbamoyl)anilino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID90281603
Molecular FormulaC18H20BN3O5
Molecular Weight369.19 g/mol
Exact Mass369.15
IUPAC Name(3R)-3-[2-(2-aminoethylcarbamoyl)anilino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCCNC(=O)c1ccccc1N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C18H20BN3O5/c20-8-9-21-17(23)12-5-1-2-7-14(12)22-15-10-11-4-3-6-13(18(24)25)16(11)27-19(15)26/h1-7,15,22,26H,8-10,20H2,(H,21,23)(H,24,25)/t15-/m0/s1
InChIKeyYSMJBYHLFVDLAS-HNNXBMFYSA-N
XLogP0.51
TPSA133.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.19
LogP ≤ 50.51
H-Bond Donors ≤ 55
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)-3-[2-(2-aminoethylcarbamoyl)anilino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[2-(2-aminoethylcarbamoyl)anilino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 90281603) is (3R)-3-[2-(2-aminoethylcarbamoyl)anilino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[2-(2-aminoethylcarbamoyl)anilino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[2-(2-aminoethylcarbamoyl)anilino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NCCNC(=O)c1ccccc1N[C@H]1Cc2cccc(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-3-[2-(2-aminoethylcarbamoyl)anilino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is YSMJBYHLFVDLAS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20BN3O5/c20-8-9-21-17(23)12-5-1-2-7-14(12)22-15-10-11-4-3-6-13(18(24)25)16(11)27-19(15)26/h1-7,15,22,26H,8-10,20H2,(H,21,23)(H,24,25)/t15-/m0/s1.
What are the key properties of (3R)-3-[2-(2-aminoethylcarbamoyl)anilino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[2-(2-aminoethylcarbamoyl)anilino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 369.19 g/mol, XLogP of 0.51, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(2-aminoethylcarbamoyl)anilino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 90281603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).