2,3-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]propanoic acid

C23H26B2N2O8 — CID 172528962

IUPAC2,3-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]propanoic acid
SMILESCC1(C)OB(O)c2c(C(=O)NCC(NC(=O)c3cccc4c3B(O)OC4(C)C)C(=O)O)cccc21
InChIInChI=1S/C23H26B2N2O8/c1-22(2)14-9-5-7-12(17(14)24(32)34-22)19(28)26-11-16(21(30)31)27-20(29)13-8-6-10-15-18(13)25(33)35-23(15,3)4/h5-10,16,32-33H,11H2,1-4H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyBIRFIAWRRNODQC-UHFFFAOYSA-N
MW480.09 g/mol
LogP-0.79
Rot. Bonds6

About 2,3-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]propanoic acid

2,3-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]propanoic acid (PubChem CID 172528962) has the molecular formula C23H26B2N2O8 and a molecular weight of 480.09 g/mol. Its IUPAC name is 2,3-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2,3-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]propanoic acid
PubChem CID172528962
Molecular FormulaC23H26B2N2O8
Molecular Weight480.09 g/mol
Exact Mass480.19
IUPAC Name2,3-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]propanoic acid
SMILESCC1(C)OB(O)c2c(C(=O)NCC(NC(=O)c3cccc4c3B(O)OC4(C)C)C(=O)O)cccc21
InChIInChI=1S/C23H26B2N2O8/c1-22(2)14-9-5-7-12(17(14)24(32)34-22)19(28)26-11-16(21(30)31)27-20(29)13-8-6-10-15-18(13)25(33)35-23(15,3)4/h5-10,16,32-33H,11H2,1-4H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyBIRFIAWRRNODQC-UHFFFAOYSA-N
XLogP-0.79
TPSA154.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.09
LogP ≤ 5-0.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3,4-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 172528909
2,3-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]propanoic acid
CID 142587720
(2S)-2,3-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]propanoic acid
CID 142587859
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-3-methylbenzamide
CID 114023824
(2R)-2-[(3-bromo-2-fluorobenzoyl)amino]-3-hydroxypropanoic acid
CID 107949365
2-[(2-bromo-3-methylbenzoyl)amino]pent-4-enoic acid
CID 107981530
N-[(2R)-3-amino-2-methyl-3-oxopropyl]-1-benzofuran-4-carboxamide
CID 71223636
(2S)-5-amino-2-[(3-bromo-2-fluorobenzoyl)amino]-5-oxopentanoic acid
CID 107949065
2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid
CID 107948998
2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid
CID 656417
(2R)-2-[(2-bromo-3-methylbenzoyl)amino]hexanedioic acid
CID 107981579
(2S)-2-[(3-amino-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107824809

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]propanoic acid?
The IUPAC name of 2,3-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]propanoic acid (CID 172528962) is 2,3-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2,3-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]propanoic acid?
The canonical SMILES for 2,3-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]propanoic acid is CC1(C)OB(O)c2c(C(=O)NCC(NC(=O)c3cccc4c3B(O)OC4(C)C)C(=O)O)cccc21.
What is the InChIKey of 2,3-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]propanoic acid?
The InChIKey is BIRFIAWRRNODQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26B2N2O8/c1-22(2)14-9-5-7-12(17(14)24(32)34-22)19(28)26-11-16(21(30)31)27-20(29)13-8-6-10-15-18(13)25(33)35-23(15,3)4/h5-10,16,32-33H,11H2,1-4H3,(H,26,28)(H,27,29)(H,30,31).
What are the key properties of 2,3-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]propanoic acid?
2,3-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]propanoic acid has a molecular weight of 480.09 g/mol, XLogP of -0.79, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-7-carbonyl)amino]propanoic acid is sourced from PubChem (CID 172528962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).