2-[1-hydroxy-6-[[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]carbamoyl]-3H-2,1-benzoxaborol-3-yl]acetic acid

C17H20BN3O7 — CID 166632762

IUPAC2-[1-hydroxy-6-[[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]carbamoyl]-3H-2,1-benzoxaborol-3-yl]acetic acid
SMILESCN1CCN(C(=O)CNC(=O)c2ccc3c(c2)B(O)OC3CC(=O)O)CC1=O
InChIInChI=1S/C17H20BN3O7/c1-20-4-5-21(9-15(20)23)14(22)8-19-17(26)10-2-3-11-12(6-10)18(27)28-13(11)7-16(24)25/h2-3,6,13,27H,4-5,7-9H2,1H3,(H,19,26)(H,24,25)
InChIKeyWBGRQHYZWFAHOW-UHFFFAOYSA-N
MW389.17 g/mol
LogP-2.05
Rot. Bonds5

About 2-[1-hydroxy-6-[[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]carbamoyl]-3H-2,1-benzoxaborol-3-yl]acetic acid

2-[1-hydroxy-6-[[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]carbamoyl]-3H-2,1-benzoxaborol-3-yl]acetic acid (PubChem CID 166632762) has the molecular formula C17H20BN3O7 and a molecular weight of 389.17 g/mol. Its IUPAC name is 2-[1-hydroxy-6-[[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]carbamoyl]-3H-2,1-benzoxaborol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-hydroxy-6-[[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]carbamoyl]-3H-2,1-benzoxaborol-3-yl]acetic acid
PubChem CID166632762
Molecular FormulaC17H20BN3O7
Molecular Weight389.17 g/mol
Exact Mass389.14
IUPAC Name2-[1-hydroxy-6-[[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]carbamoyl]-3H-2,1-benzoxaborol-3-yl]acetic acid
SMILESCN1CCN(C(=O)CNC(=O)c2ccc3c(c2)B(O)OC3CC(=O)O)CC1=O
InChIInChI=1S/C17H20BN3O7/c1-20-4-5-21(9-15(20)23)14(22)8-19-17(26)10-2-3-11-12(6-10)18(27)28-13(11)7-16(24)25/h2-3,6,13,27H,4-5,7-9H2,1H3,(H,19,26)(H,24,25)
InChIKeyWBGRQHYZWFAHOW-UHFFFAOYSA-N
XLogP-2.05
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.17
LogP ≤ 5-2.05
H-Bond Donors ≤ 53
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 2-[1-hydroxy-6-[[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]carbamoyl]-3H-2,1-benzoxaborol-3-yl]acetic acid?
The IUPAC name of 2-[1-hydroxy-6-[[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]carbamoyl]-3H-2,1-benzoxaborol-3-yl]acetic acid (CID 166632762) is 2-[1-hydroxy-6-[[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]carbamoyl]-3H-2,1-benzoxaborol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-hydroxy-6-[[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]carbamoyl]-3H-2,1-benzoxaborol-3-yl]acetic acid?
The canonical SMILES for 2-[1-hydroxy-6-[[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]carbamoyl]-3H-2,1-benzoxaborol-3-yl]acetic acid is CN1CCN(C(=O)CNC(=O)c2ccc3c(c2)B(O)OC3CC(=O)O)CC1=O.
What is the InChIKey of 2-[1-hydroxy-6-[[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]carbamoyl]-3H-2,1-benzoxaborol-3-yl]acetic acid?
The InChIKey is WBGRQHYZWFAHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BN3O7/c1-20-4-5-21(9-15(20)23)14(22)8-19-17(26)10-2-3-11-12(6-10)18(27)28-13(11)7-16(24)25/h2-3,6,13,27H,4-5,7-9H2,1H3,(H,19,26)(H,24,25).
What are the key properties of 2-[1-hydroxy-6-[[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]carbamoyl]-3H-2,1-benzoxaborol-3-yl]acetic acid?
2-[1-hydroxy-6-[[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]carbamoyl]-3H-2,1-benzoxaborol-3-yl]acetic acid has a molecular weight of 389.17 g/mol, XLogP of -2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-6-[[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]carbamoyl]-3H-2,1-benzoxaborol-3-yl]acetic acid is sourced from PubChem (CID 166632762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).