(3R)-3-[[2-[5,6-bis(aminomethyl)-3-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C18H21BN4O5 — CID 90275775

IUPAC(3R)-3-[[2-[5,6-bis(aminomethyl)-3-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCc1cc(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cnc1CN
InChIInChI=1S/C18H21BN4O5/c20-7-12-4-10(9-22-14(12)8-21)5-16(24)23-15-6-11-2-1-3-13(18(25)26)17(11)28-19(15)27/h1-4,9,15,27H,5-8,20-21H2,(H,23,24)(H,25,26)/t15-/m0/s1
InChIKeyRYVCHOFKKGAZDW-HNNXBMFYSA-N
MW384.20 g/mol
LogP-0.62
Rot. Bonds6

About (3R)-3-[[2-[5,6-bis(aminomethyl)-3-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-[5,6-bis(aminomethyl)-3-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 90275775) has the molecular formula C18H21BN4O5 and a molecular weight of 384.20 g/mol. Its IUPAC name is (3R)-3-[[2-[5,6-bis(aminomethyl)-3-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[5,6-bis(aminomethyl)-3-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID90275775
Molecular FormulaC18H21BN4O5
Molecular Weight384.20 g/mol
Exact Mass384.16
IUPAC Name(3R)-3-[[2-[5,6-bis(aminomethyl)-3-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCc1cc(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cnc1CN
InChIInChI=1S/C18H21BN4O5/c20-7-12-4-10(9-22-14(12)8-21)5-16(24)23-15-6-11-2-1-3-13(18(25)26)17(11)28-19(15)27/h1-4,9,15,27H,5-8,20-21H2,(H,23,24)(H,25,26)/t15-/m0/s1
InChIKeyRYVCHOFKKGAZDW-HNNXBMFYSA-N
XLogP-0.62
TPSA160.79 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.20
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[5,6-bis(aminomethyl)-3-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-[5,6-bis(aminomethyl)-3-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 90275775) is (3R)-3-[[2-[5,6-bis(aminomethyl)-3-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-[5,6-bis(aminomethyl)-3-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-[5,6-bis(aminomethyl)-3-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NCc1cc(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cnc1CN.
What is the InChIKey of (3R)-3-[[2-[5,6-bis(aminomethyl)-3-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is RYVCHOFKKGAZDW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21BN4O5/c20-7-12-4-10(9-22-14(12)8-21)5-16(24)23-15-6-11-2-1-3-13(18(25)26)17(11)28-19(15)27/h1-4,9,15,27H,5-8,20-21H2,(H,23,24)(H,25,26)/t15-/m0/s1.
What are the key properties of (3R)-3-[[2-[5,6-bis(aminomethyl)-3-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-[5,6-bis(aminomethyl)-3-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 384.20 g/mol, XLogP of -0.62, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[5,6-bis(aminomethyl)-3-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 90275775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).