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

C19H26BN3O6 — CID 76900596

IUPAC(3R)-3-[[2-[4-[(2-aminoacetyl)amino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCC(=O)NC1CCC(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIInChI=1S/C19H26BN3O6/c21-10-17(25)22-13-6-4-11(5-7-13)8-16(24)23-15-9-12-2-1-3-14(19(26)27)18(12)29-20(15)28/h1-3,11,13,15,28H,4-10,21H2,(H,22,25)(H,23,24)(H,26,27)/t11?,13?,15-/m0/s1
InChIKeyWVHXPJCYQRYKPC-HGMXIMQMSA-N
MW403.24 g/mol
LogP-0.15
Rot. Bonds6

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

(3R)-3-[[2-[4-[(2-aminoacetyl)amino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 76900596) has the molecular formula C19H26BN3O6 and a molecular weight of 403.24 g/mol. Its IUPAC name is (3R)-3-[[2-[4-[(2-aminoacetyl)amino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[4-[(2-aminoacetyl)amino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID76900596
Molecular FormulaC19H26BN3O6
Molecular Weight403.24 g/mol
Exact Mass403.19
IUPAC Name(3R)-3-[[2-[4-[(2-aminoacetyl)amino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCC(=O)NC1CCC(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIInChI=1S/C19H26BN3O6/c21-10-17(25)22-13-6-4-11(5-7-13)8-16(24)23-15-9-12-2-1-3-14(19(26)27)18(12)29-20(15)28/h1-3,11,13,15,28H,4-10,21H2,(H,22,25)(H,23,24)(H,26,27)/t11?,13?,15-/m0/s1
InChIKeyWVHXPJCYQRYKPC-HGMXIMQMSA-N
XLogP-0.15
TPSA150.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.24
LogP ≤ 5-0.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[4-[(2-aminoacetyl)amino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-[4-[(2-aminoacetyl)amino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 76900596) is (3R)-3-[[2-[4-[(2-aminoacetyl)amino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-[4-[(2-aminoacetyl)amino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-[4-[(2-aminoacetyl)amino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NCC(=O)NC1CCC(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1.
What is the InChIKey of (3R)-3-[[2-[4-[(2-aminoacetyl)amino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is WVHXPJCYQRYKPC-HGMXIMQMSA-N. The full InChI is InChI=1S/C19H26BN3O6/c21-10-17(25)22-13-6-4-11(5-7-13)8-16(24)23-15-9-12-2-1-3-14(19(26)27)18(12)29-20(15)28/h1-3,11,13,15,28H,4-10,21H2,(H,22,25)(H,23,24)(H,26,27)/t11?,13?,15-/m0/s1.
What are the key properties of (3R)-3-[[2-[4-[(2-aminoacetyl)amino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-[4-[(2-aminoacetyl)amino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 403.24 g/mol, XLogP of -0.15, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[4-[(2-aminoacetyl)amino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 76900596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).