(3R)-3-[3-[4-[3-(diaminomethylideneamino)-2-hydroxypropyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C18H23BN6O6 — CID 147904320

IUPAC(3R)-3-[3-[4-[3-(diaminomethylideneamino)-2-hydroxypropyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNC(N)=NCC(O)Cc1cn(CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)nn1
InChIInChI=1S/C18H23BN6O6/c20-18(21)22-7-13(26)6-12-8-25(24-23-12)9-14(27)5-11-4-10-2-1-3-15(17(28)29)16(10)31-19(11)30/h1-3,8,11,13,26,30H,4-7,9H2,(H,28,29)(H4,20,21,22)/t11-,13?/m1/s1
InChIKeyIEWUDVHHLJRLQN-JTDNENJMSA-N
MW430.23 g/mol
LogP-1.40
Rot. Bonds9

About (3R)-3-[3-[4-[3-(diaminomethylideneamino)-2-hydroxypropyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[3-[4-[3-(diaminomethylideneamino)-2-hydroxypropyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 147904320) has the molecular formula C18H23BN6O6 and a molecular weight of 430.23 g/mol. Its IUPAC name is (3R)-3-[3-[4-[3-(diaminomethylideneamino)-2-hydroxypropyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[3-[4-[3-(diaminomethylideneamino)-2-hydroxypropyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID147904320
Molecular FormulaC18H23BN6O6
Molecular Weight430.23 g/mol
Exact Mass430.18
IUPAC Name(3R)-3-[3-[4-[3-(diaminomethylideneamino)-2-hydroxypropyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNC(N)=NCC(O)Cc1cn(CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)nn1
InChIInChI=1S/C18H23BN6O6/c20-18(21)22-7-13(26)6-12-8-25(24-23-12)9-14(27)5-11-4-10-2-1-3-15(17(28)29)16(10)31-19(11)30/h1-3,8,11,13,26,30H,4-7,9H2,(H,28,29)(H4,20,21,22)/t11-,13?/m1/s1
InChIKeyIEWUDVHHLJRLQN-JTDNENJMSA-N
XLogP-1.40
TPSA199.17 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.23
LogP ≤ 5-1.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2-hydroxypropyl)triazol-1-yl]propan-2-one
CID 158497568
(3R)-2-hydroxy-3-[2-oxo-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 147788744
(3R)-2-hydroxy-3-[2-oxo-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 147324262
(3R)-3-[3-[4-(aminomethyl)-5-methyltriazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158794141
(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 157175552
(3R)-3-[3-[4-(2-aminoethylsulfonylcarbamoyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 160519599
(3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 147437718
3-[1-[2-[1-(carboxymethyl)triazol-4-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 168845609
(3R)-3-[3-[5-(3-aminopropyl)-1,2,4-triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 161160039
(3R)-3-[3-[3-(aminomethyl)piperidin-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 147561512
(3R)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 147844111
(3R)-2-hydroxy-3-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 149196644

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[4-[3-(diaminomethylideneamino)-2-hydroxypropyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[3-[4-[3-(diaminomethylideneamino)-2-hydroxypropyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 147904320) is (3R)-3-[3-[4-[3-(diaminomethylideneamino)-2-hydroxypropyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[3-[4-[3-(diaminomethylideneamino)-2-hydroxypropyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[3-[4-[3-(diaminomethylideneamino)-2-hydroxypropyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NC(N)=NCC(O)Cc1cn(CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)nn1.
What is the InChIKey of (3R)-3-[3-[4-[3-(diaminomethylideneamino)-2-hydroxypropyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is IEWUDVHHLJRLQN-JTDNENJMSA-N. The full InChI is InChI=1S/C18H23BN6O6/c20-18(21)22-7-13(26)6-12-8-25(24-23-12)9-14(27)5-11-4-10-2-1-3-15(17(28)29)16(10)31-19(11)30/h1-3,8,11,13,26,30H,4-7,9H2,(H,28,29)(H4,20,21,22)/t11-,13?/m1/s1.
What are the key properties of (3R)-3-[3-[4-[3-(diaminomethylideneamino)-2-hydroxypropyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[3-[4-[3-(diaminomethylideneamino)-2-hydroxypropyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 430.23 g/mol, XLogP of -1.40, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[4-[3-(diaminomethylideneamino)-2-hydroxypropyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 147904320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).