4-ethyl-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid

C27H34BN3O8 — CID 58022430

IUPAC4-ethyl-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
SMILESCCC1(C(=O)O)CC(=O)OB([C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c2cccc(-c3ccccc3)n2)[C@@H](C)O)O1
InChIInChI=1S/C27H34BN3O8/c1-5-27(26(36)37)15-22(33)38-28(39-27)21(14-16(2)3)30-25(35)23(17(4)32)31-24(34)20-13-9-12-19(29-20)18-10-7-6-8-11-18/h6-13,16-17,21,23,32H,5,14-15H2,1-4H3,(H,30,35)(H,31,34)(H,36,37)/t17-,21+,23+,27?/m1/s1
InChIKeyVMLNKOIRUKGDNE-MFPJEDCXSA-N
MW539.39 g/mol
LogP1.98
Rot. Bonds11

About 4-ethyl-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid

4-ethyl-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid (PubChem CID 58022430) has the molecular formula C27H34BN3O8 and a molecular weight of 539.39 g/mol. Its IUPAC name is 4-ethyl-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
PubChem CID58022430
Molecular FormulaC27H34BN3O8
Molecular Weight539.39 g/mol
Exact Mass539.24
IUPAC Name4-ethyl-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
SMILESCCC1(C(=O)O)CC(=O)OB([C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c2cccc(-c3ccccc3)n2)[C@@H](C)O)O1
InChIInChI=1S/C27H34BN3O8/c1-5-27(26(36)37)15-22(33)38-28(39-27)21(14-16(2)3)30-25(35)23(17(4)32)31-24(34)20-13-9-12-19(29-20)18-10-7-6-8-11-18/h6-13,16-17,21,23,32H,5,14-15H2,1-4H3,(H,30,35)(H,31,34)(H,36,37)/t17-,21+,23+,27?/m1/s1
InChIKeyVMLNKOIRUKGDNE-MFPJEDCXSA-N
XLogP1.98
TPSA164.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.39
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-ethyl-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid?
The IUPAC name of 4-ethyl-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid (CID 58022430) is 4-ethyl-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid?
The canonical SMILES for 4-ethyl-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid is CCC1(C(=O)O)CC(=O)OB([C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c2cccc(-c3ccccc3)n2)[C@@H](C)O)O1.
What is the InChIKey of 4-ethyl-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid?
The InChIKey is VMLNKOIRUKGDNE-MFPJEDCXSA-N. The full InChI is InChI=1S/C27H34BN3O8/c1-5-27(26(36)37)15-22(33)38-28(39-27)21(14-16(2)3)30-25(35)23(17(4)32)31-24(34)20-13-9-12-19(29-20)18-10-7-6-8-11-18/h6-13,16-17,21,23,32H,5,14-15H2,1-4H3,(H,30,35)(H,31,34)(H,36,37)/t17-,21+,23+,27?/m1/s1.
What are the key properties of 4-ethyl-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid?
4-ethyl-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid has a molecular weight of 539.39 g/mol, XLogP of 1.98, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid is sourced from PubChem (CID 58022430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).