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

C20H30BN3O5 — CID 76902684

IUPAC(3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCNCCNC1CCC(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIInChI=1S/C20H30BN3O5/c1-22-9-10-23-15-7-5-13(6-8-15)11-18(25)24-17-12-14-3-2-4-16(20(26)27)19(14)29-21(17)28/h2-4,13,15,17,22-23,28H,5-12H2,1H3,(H,24,25)(H,26,27)/t13?,15?,17-/m0/s1
InChIKeyDAUUSXGPLWKGQV-PGEKIEPBSA-N
MW403.29 g/mol
LogP0.58
Rot. Bonds8

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

(3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 76902684) has the molecular formula C20H30BN3O5 and a molecular weight of 403.29 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID76902684
Molecular FormulaC20H30BN3O5
Molecular Weight403.29 g/mol
Exact Mass403.23
IUPAC Name(3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCNCCNC1CCC(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIInChI=1S/C20H30BN3O5/c1-22-9-10-23-15-7-5-13(6-8-15)11-18(25)24-17-12-14-3-2-4-16(20(26)27)19(14)29-21(17)28/h2-4,13,15,17,22-23,28H,5-12H2,1H3,(H,24,25)(H,26,27)/t13?,15?,17-/m0/s1
InChIKeyDAUUSXGPLWKGQV-PGEKIEPBSA-N
XLogP0.58
TPSA119.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 76902684) is (3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]cyclohexyl]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]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CNCCNC1CCC(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]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is DAUUSXGPLWKGQV-PGEKIEPBSA-N. The full InChI is InChI=1S/C20H30BN3O5/c1-22-9-10-23-15-7-5-13(6-8-15)11-18(25)24-17-12-14-3-2-4-16(20(26)27)19(14)29-21(17)28/h2-4,13,15,17,22-23,28H,5-12H2,1H3,(H,24,25)(H,26,27)/t13?,15?,17-/m0/s1.
What are the key properties of (3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 403.29 g/mol, XLogP of 0.58, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 76902684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).