(3R)-3-[[2-[2,3-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C19H22BN3O5 — CID 90275781

IUPAC(3R)-3-[[2-[2,3-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCc1cccc(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c1CN
InChIInChI=1S/C19H22BN3O5/c21-9-13-5-1-3-11(15(13)10-22)8-17(24)23-16-7-12-4-2-6-14(19(25)26)18(12)28-20(16)27/h1-6,16,27H,7-10,21-22H2,(H,23,24)(H,25,26)/t16-/m0/s1
InChIKeyPLRVRBCABWBQLH-INIZCTEOSA-N
MW383.21 g/mol
LogP-0.02
Rot. Bonds6

About (3R)-3-[[2-[2,3-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-[2,3-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 90275781) has the molecular formula C19H22BN3O5 and a molecular weight of 383.21 g/mol. Its IUPAC name is (3R)-3-[[2-[2,3-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[2,3-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID90275781
Molecular FormulaC19H22BN3O5
Molecular Weight383.21 g/mol
Exact Mass383.17
IUPAC Name(3R)-3-[[2-[2,3-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCc1cccc(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c1CN
InChIInChI=1S/C19H22BN3O5/c21-9-13-5-1-3-11(15(13)10-22)8-17(24)23-16-7-12-4-2-6-14(19(25)26)18(12)28-20(16)27/h1-6,16,27H,7-10,21-22H2,(H,23,24)(H,25,26)/t16-/m0/s1
InChIKeyPLRVRBCABWBQLH-INIZCTEOSA-N
XLogP-0.02
TPSA147.90 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.21
LogP ≤ 5-0.02
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-[2,3-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-[2,3-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 90275781) is (3R)-3-[[2-[2,3-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-[2,3-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-[2,3-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NCc1cccc(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c1CN.
What is the InChIKey of (3R)-3-[[2-[2,3-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is PLRVRBCABWBQLH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22BN3O5/c21-9-13-5-1-3-11(15(13)10-22)8-17(24)23-16-7-12-4-2-6-14(19(25)26)18(12)28-20(16)27/h1-6,16,27H,7-10,21-22H2,(H,23,24)(H,25,26)/t16-/m0/s1.
What are the key properties of (3R)-3-[[2-[2,3-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-[2,3-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 383.21 g/mol, XLogP of -0.02, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[2,3-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 90275781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).