3-(2-cyclohexylpropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C18H24BNO5 — CID 123558458

IUPAC3-(2-cyclohexylpropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(C(=O)NC1Cc2cccc(C(=O)O)c2OB1O)C1CCCCC1
InChIInChI=1S/C18H24BNO5/c1-11(12-6-3-2-4-7-12)17(21)20-15-10-13-8-5-9-14(18(22)23)16(13)25-19(15)24/h5,8-9,11-12,15,24H,2-4,6-7,10H2,1H3,(H,20,21)(H,22,23)
InChIKeyZWOSGCPFOIJZLT-UHFFFAOYSA-N
MW345.20 g/mol
LogP2.04
Rot. Bonds4

About 3-(2-cyclohexylpropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

3-(2-cyclohexylpropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 123558458) has the molecular formula C18H24BNO5 and a molecular weight of 345.20 g/mol. Its IUPAC name is 3-(2-cyclohexylpropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name3-(2-cyclohexylpropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID123558458
Molecular FormulaC18H24BNO5
Molecular Weight345.20 g/mol
Exact Mass345.17
IUPAC Name3-(2-cyclohexylpropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(C(=O)NC1Cc2cccc(C(=O)O)c2OB1O)C1CCCCC1
InChIInChI=1S/C18H24BNO5/c1-11(12-6-3-2-4-7-12)17(21)20-15-10-13-8-5-9-14(18(22)23)16(13)25-19(15)24/h5,8-9,11-12,15,24H,2-4,6-7,10H2,1H3,(H,20,21)(H,22,23)
InChIKeyZWOSGCPFOIJZLT-UHFFFAOYSA-N
XLogP2.04
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271137
(3R)-2-hydroxy-3-(piperidine-4-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 86269573
2-hydroxy-3-[(1-phenylcyclopropanecarbonyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271259
2-hydroxy-3-(5-oxohexanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749729
(3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140925420
(3R)-3-[[2-amino-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 166142724
(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
(3R)-3-(3-acetamidopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140739648
(3R)-3-[[2-[2,3-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275781
2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90461286
2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 154053617
2-hydroxy-3-[[2-(methoxycarbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749762

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylpropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 3-(2-cyclohexylpropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 123558458) is 3-(2-cyclohexylpropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 3-(2-cyclohexylpropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 3-(2-cyclohexylpropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CC(C(=O)NC1Cc2cccc(C(=O)O)c2OB1O)C1CCCCC1.
What is the InChIKey of 3-(2-cyclohexylpropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is ZWOSGCPFOIJZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BNO5/c1-11(12-6-3-2-4-7-12)17(21)20-15-10-13-8-5-9-14(18(22)23)16(13)25-19(15)24/h5,8-9,11-12,15,24H,2-4,6-7,10H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-(2-cyclohexylpropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
3-(2-cyclohexylpropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 345.20 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylpropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 123558458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).