(3R)-3-[[2-[4-[2-(ethylamino)ethyl]piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C19H29BN4O5 — CID 144718757

IUPAC(3R)-3-[[2-[4-[2-(ethylamino)ethyl]piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCNCCN1CCN(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIInChI=1S/C19H29BN4O5/c1-2-21-6-7-23-8-10-24(11-9-23)13-17(25)22-16-12-14-4-3-5-15(19(26)27)18(14)29-20(16)28/h3-5,16,21,28H,2,6-13H2,1H3,(H,22,25)(H,26,27)/t16-/m0/s1
InChIKeyCPQAYDOFHWPELT-INIZCTEOSA-N
MW404.28 g/mol
LogP-0.95
Rot. Bonds8

About (3R)-3-[[2-[4-[2-(ethylamino)ethyl]piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-[4-[2-(ethylamino)ethyl]piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 144718757) has the molecular formula C19H29BN4O5 and a molecular weight of 404.28 g/mol. Its IUPAC name is (3R)-3-[[2-[4-[2-(ethylamino)ethyl]piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[4-[2-(ethylamino)ethyl]piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID144718757
Molecular FormulaC19H29BN4O5
Molecular Weight404.28 g/mol
Exact Mass404.22
IUPAC Name(3R)-3-[[2-[4-[2-(ethylamino)ethyl]piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCNCCN1CCN(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIInChI=1S/C19H29BN4O5/c1-2-21-6-7-23-8-10-24(11-9-23)13-17(25)22-16-12-14-4-3-5-15(19(26)27)18(14)29-20(16)28/h3-5,16,21,28H,2,6-13H2,1H3,(H,22,25)(H,26,27)/t16-/m0/s1
InChIKeyCPQAYDOFHWPELT-INIZCTEOSA-N
XLogP-0.95
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[4-[2-(ethylamino)ethyl]piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-[4-[2-(ethylamino)ethyl]piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 144718757) is (3R)-3-[[2-[4-[2-(ethylamino)ethyl]piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-[4-[2-(ethylamino)ethyl]piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-[4-[2-(ethylamino)ethyl]piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCNCCN1CCN(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1.
What is the InChIKey of (3R)-3-[[2-[4-[2-(ethylamino)ethyl]piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is CPQAYDOFHWPELT-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29BN4O5/c1-2-21-6-7-23-8-10-24(11-9-23)13-17(25)22-16-12-14-4-3-5-15(19(26)27)18(14)29-20(16)28/h3-5,16,21,28H,2,6-13H2,1H3,(H,22,25)(H,26,27)/t16-/m0/s1.
What are the key properties of (3R)-3-[[2-[4-[2-(ethylamino)ethyl]piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-[4-[2-(ethylamino)ethyl]piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 404.28 g/mol, XLogP of -0.95, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[4-[2-(ethylamino)ethyl]piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 144718757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).