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

C19H22BN3O5S — CID 163531542

IUPAC(3R)-2-hydroxy-3-[[2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(CN1CCC(c2nccs2)CC1)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C19H22BN3O5S/c24-16(11-23-7-4-12(5-8-23)18-21-6-9-29-18)22-15-10-13-2-1-3-14(19(25)26)17(13)28-20(15)27/h1-3,6,9,12,15,27H,4-5,7-8,10-11H2,(H,22,24)(H,25,26)/t15-/m0/s1
InChIKeyDTKNQDCCXOAPHC-HNNXBMFYSA-N
MW415.28 g/mol
LogP1.16
Rot. Bonds5

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

(3R)-2-hydroxy-3-[[2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 163531542) has the molecular formula C19H22BN3O5S and a molecular weight of 415.28 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[[2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-hydroxy-3-[[2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID163531542
Molecular FormulaC19H22BN3O5S
Molecular Weight415.28 g/mol
Exact Mass415.14
IUPAC Name(3R)-2-hydroxy-3-[[2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(CN1CCC(c2nccs2)CC1)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C19H22BN3O5S/c24-16(11-23-7-4-12(5-8-23)18-21-6-9-29-18)22-15-10-13-2-1-3-14(19(25)26)17(13)28-20(15)27/h1-3,6,9,12,15,27H,4-5,7-8,10-11H2,(H,22,24)(H,25,26)/t15-/m0/s1
InChIKeyDTKNQDCCXOAPHC-HNNXBMFYSA-N
XLogP1.16
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90461286
3-[[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90462051
(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
(3R)-3-[[2-[4-[2-(ethylamino)ethylamino]piperidin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144718732
(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
(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
2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 154053617
1-[2-[[(3R)-8-carboxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]triazole-4,5-dicarboxylic acid
CID 140778285
2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271137
(3R)-3-[[2-[4-(aminomethyl)pyrazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140778301
(3R)-3-[[2-[2,3-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275781
(3R)-3-[[2-[3,5-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275789

Frequently Asked Questions

What is the IUPAC name of (3R)-2-hydroxy-3-[[2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-2-hydroxy-3-[[2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 163531542) is (3R)-2-hydroxy-3-[[2-[4-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-2-hydroxy-3-[[2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(CN1CCC(c2nccs2)CC1)N[C@H]1Cc2cccc(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-2-hydroxy-3-[[2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is DTKNQDCCXOAPHC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22BN3O5S/c24-16(11-23-7-4-12(5-8-23)18-21-6-9-29-18)22-15-10-13-2-1-3-14(19(25)26)17(13)28-20(15)27/h1-3,6,9,12,15,27H,4-5,7-8,10-11H2,(H,22,24)(H,25,26)/t15-/m0/s1.
What are the key properties of (3R)-2-hydroxy-3-[[2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-3-[[2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 415.28 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-hydroxy-3-[[2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 163531542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).