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

C19H29BN4O5 — CID 144718784

IUPAC(3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCNCCNC1CCN(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIInChI=1S/C19H29BN4O5/c1-21-7-8-22-14-5-9-24(10-6-14)12-17(25)23-16-11-13-3-2-4-15(19(26)27)18(13)29-20(16)28/h2-4,14,16,21-22,28H,5-12H2,1H3,(H,23,25)(H,26,27)/t16-/m0/s1
InChIKeyQUHFVDUGWGOLQO-INIZCTEOSA-N
MW404.28 g/mol
LogP-0.90
Rot. Bonds8

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

(3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 144718784) has the molecular formula C19H29BN4O5 and a molecular weight of 404.28 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID144718784
Molecular FormulaC19H29BN4O5
Molecular Weight404.28 g/mol
Exact Mass404.22
IUPAC Name(3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCNCCNC1CCN(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIInChI=1S/C19H29BN4O5/c1-21-7-8-22-14-5-9-24(10-6-14)12-17(25)23-16-11-13-3-2-4-15(19(26)27)18(13)29-20(16)28/h2-4,14,16,21-22,28H,5-12H2,1H3,(H,23,25)(H,26,27)/t16-/m0/s1
InChIKeyQUHFVDUGWGOLQO-INIZCTEOSA-N
XLogP-0.90
TPSA123.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 5-0.90
H-Bond Donors ≤ 55
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)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 144718784) is (3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CNCCNC1CCN(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1.
What is the InChIKey of (3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is QUHFVDUGWGOLQO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29BN4O5/c1-21-7-8-22-14-5-9-24(10-6-14)12-17(25)23-16-11-13-3-2-4-15(19(26)27)18(13)29-20(16)28/h2-4,14,16,21-22,28H,5-12H2,1H3,(H,23,25)(H,26,27)/t16-/m0/s1.
What are the key properties of (3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 404.28 g/mol, XLogP of -0.90, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 144718784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).