3-[[2-[4-(2-aminoethylcarbamoylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C20H29BN4O6 — CID 90204694

IUPAC3-[[2-[4-(2-aminoethylcarbamoylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCCNC(=O)NC1CCC(CC(=O)NC2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIInChI=1S/C20H29BN4O6/c22-8-9-23-20(29)24-14-6-4-12(5-7-14)10-17(26)25-16-11-13-2-1-3-15(19(27)28)18(13)31-21(16)30/h1-3,12,14,16,30H,4-11,22H2,(H,25,26)(H,27,28)(H2,23,24,29)
InChIKeyUZNJTYHNQYJFCM-UHFFFAOYSA-N
MW432.29 g/mol
LogP0.03
Rot. Bonds7

About 3-[[2-[4-(2-aminoethylcarbamoylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

3-[[2-[4-(2-aminoethylcarbamoylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 90204694) has the molecular formula C20H29BN4O6 and a molecular weight of 432.29 g/mol. Its IUPAC name is 3-[[2-[4-(2-aminoethylcarbamoylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[4-(2-aminoethylcarbamoylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID90204694
Molecular FormulaC20H29BN4O6
Molecular Weight432.29 g/mol
Exact Mass432.22
IUPAC Name3-[[2-[4-(2-aminoethylcarbamoylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCCNC(=O)NC1CCC(CC(=O)NC2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIInChI=1S/C20H29BN4O6/c22-8-9-23-20(29)24-14-6-4-12(5-7-14)10-17(26)25-16-11-13-2-1-3-15(19(27)28)18(13)31-21(16)30/h1-3,12,14,16,30H,4-11,22H2,(H,25,26)(H,27,28)(H2,23,24,29)
InChIKeyUZNJTYHNQYJFCM-UHFFFAOYSA-N
XLogP0.03
TPSA163.01 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.29
LogP ≤ 50.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[2-[4-(2-aminoethylcarbamoylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-[[2-[4-(2-aminoethylamino)cycloheptyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76901533
(3R)-3-[[2-[4-[[2-(aminomethyl)phenyl]methylamino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76900974
2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 154053617
(3R)-2-hydroxy-3-[[2-(4-piperazin-1-ylcyclohexyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76901722
(3R)-3-(3-acetamidopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140739648
(3R)-3-[[2-[3,5-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275789
3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90204858
(3R)-2-hydroxy-3-[3-(sulfamoylamino)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 149203714
(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-(2-aminoethylcarbamoyl)anilino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90281603
2-hydroxy-3-[[2-[3-[[2-(methylamino)ethylamino]methyl]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 123338417
2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271137

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(2-aminoethylcarbamoylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 3-[[2-[4-(2-aminoethylcarbamoylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 90204694) is 3-[[2-[4-(2-aminoethylcarbamoylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 3-[[2-[4-(2-aminoethylcarbamoylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 3-[[2-[4-(2-aminoethylcarbamoylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NCCNC(=O)NC1CCC(CC(=O)NC2Cc3cccc(C(=O)O)c3OB2O)CC1.
What is the InChIKey of 3-[[2-[4-(2-aminoethylcarbamoylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is UZNJTYHNQYJFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BN4O6/c22-8-9-23-20(29)24-14-6-4-12(5-7-14)10-17(26)25-16-11-13-2-1-3-15(19(27)28)18(13)31-21(16)30/h1-3,12,14,16,30H,4-11,22H2,(H,25,26)(H,27,28)(H2,23,24,29).
What are the key properties of 3-[[2-[4-(2-aminoethylcarbamoylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
3-[[2-[4-(2-aminoethylcarbamoylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 432.29 g/mol, XLogP of 0.03, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(2-aminoethylcarbamoylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 90204694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).