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

C22H35BN4O5 — CID 144718721

IUPAC(3R)-2-hydroxy-3-[[2-[4-[[2-(propan-2-ylamino)ethylamino]methyl]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(C)NCCNCC1CCN(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIInChI=1S/C22H35BN4O5/c1-15(2)25-9-8-24-13-16-6-10-27(11-7-16)14-20(28)26-19-12-17-4-3-5-18(22(29)30)21(17)32-23(19)31/h3-5,15-16,19,24-25,31H,6-14H2,1-2H3,(H,26,28)(H,29,30)/t19-/m0/s1
InChIKeyDVZJLJWEFMKRQJ-IBGZPJMESA-N
MW446.36 g/mol
LogP0.12
Rot. Bonds10

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

(3R)-2-hydroxy-3-[[2-[4-[[2-(propan-2-ylamino)ethylamino]methyl]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 144718721) has the molecular formula C22H35BN4O5 and a molecular weight of 446.36 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[[2-[4-[[2-(propan-2-ylamino)ethylamino]methyl]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-(propan-2-ylamino)ethylamino]methyl]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID144718721
Molecular FormulaC22H35BN4O5
Molecular Weight446.36 g/mol
Exact Mass446.27
IUPAC Name(3R)-2-hydroxy-3-[[2-[4-[[2-(propan-2-ylamino)ethylamino]methyl]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(C)NCCNCC1CCN(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIInChI=1S/C22H35BN4O5/c1-15(2)25-9-8-24-13-16-6-10-27(11-7-16)14-20(28)26-19-12-17-4-3-5-18(22(29)30)21(17)32-23(19)31/h3-5,15-16,19,24-25,31H,6-14H2,1-2H3,(H,26,28)(H,29,30)/t19-/m0/s1
InChIKeyDVZJLJWEFMKRQJ-IBGZPJMESA-N
XLogP0.12
TPSA123.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 50.12
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'}

Analyze (3R)-2-hydroxy-3-[[2-[4-[[2-(propan-2-ylamino)ethylamino]methyl]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-hydroxy-3-[[2-[4-[[2-(propan-2-ylamino)ethylamino]methyl]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-(propan-2-ylamino)ethylamino]methyl]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 144718721) is (3R)-2-hydroxy-3-[[2-[4-[[2-(propan-2-ylamino)ethylamino]methyl]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-(propan-2-ylamino)ethylamino]methyl]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-(propan-2-ylamino)ethylamino]methyl]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CC(C)NCCNCC1CCN(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1.
What is the InChIKey of (3R)-2-hydroxy-3-[[2-[4-[[2-(propan-2-ylamino)ethylamino]methyl]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is DVZJLJWEFMKRQJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H35BN4O5/c1-15(2)25-9-8-24-13-16-6-10-27(11-7-16)14-20(28)26-19-12-17-4-3-5-18(22(29)30)21(17)32-23(19)31/h3-5,15-16,19,24-25,31H,6-14H2,1-2H3,(H,26,28)(H,29,30)/t19-/m0/s1.
What are the key properties of (3R)-2-hydroxy-3-[[2-[4-[[2-(propan-2-ylamino)ethylamino]methyl]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-3-[[2-[4-[[2-(propan-2-ylamino)ethylamino]methyl]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 446.36 g/mol, XLogP of 0.12, 10 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-(propan-2-ylamino)ethylamino]methyl]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 144718721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).