4-(carboxymethyl)-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

C27H32BN3O10 — CID 44554564

IUPAC4-(carboxymethyl)-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
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC(=O)CC(CC(=O)O)(C(=O)O)O1
InChIInChI=1S/C27H32BN3O10/c1-15(2)12-20(28-40-22(35)14-27(41-28,26(38)39)13-21(33)34)30-25(37)23(16(3)32)31-24(36)19-11-7-10-18(29-19)17-8-5-4-6-9-17/h4-11,15-16,20,23,32H,12-14H2,1-3H3,(H,30,37)(H,31,36)(H,33,34)(H,38,39)/t16-,20+,23+,27?/m1/s1
InChIKeySPRZRNAZOXDVMZ-QDIALBGNSA-N
MW569.38 g/mol
LogP1.05
Rot. Bonds12

About 4-(carboxymethyl)-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-(carboxymethyl)-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 44554564) has the molecular formula C27H32BN3O10 and a molecular weight of 569.38 g/mol. Its IUPAC name is 4-(carboxymethyl)-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-(carboxymethyl)-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 CID44554564
Molecular FormulaC27H32BN3O10
Molecular Weight569.38 g/mol
Exact Mass569.22
IUPAC Name4-(carboxymethyl)-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
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC(=O)CC(CC(=O)O)(C(=O)O)O1
InChIInChI=1S/C27H32BN3O10/c1-15(2)12-20(28-40-22(35)14-27(41-28,26(38)39)13-21(33)34)30-25(37)23(16(3)32)31-24(36)19-11-7-10-18(29-19)17-8-5-4-6-9-17/h4-11,15-16,20,23,32H,12-14H2,1-3H3,(H,30,37)(H,31,36)(H,33,34)(H,38,39)/t16-,20+,23+,27?/m1/s1
InChIKeySPRZRNAZOXDVMZ-QDIALBGNSA-N
XLogP1.05
TPSA201.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.38
LogP ≤ 51.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-(carboxymethyl)-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-(carboxymethyl)-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-(carboxymethyl)-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 44554564) is 4-(carboxymethyl)-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-(carboxymethyl)-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-(carboxymethyl)-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 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B1OC(=O)CC(CC(=O)O)(C(=O)O)O1.
What is the InChIKey of 4-(carboxymethyl)-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 SPRZRNAZOXDVMZ-QDIALBGNSA-N. The full InChI is InChI=1S/C27H32BN3O10/c1-15(2)12-20(28-40-22(35)14-27(41-28,26(38)39)13-21(33)34)30-25(37)23(16(3)32)31-24(36)19-11-7-10-18(29-19)17-8-5-4-6-9-17/h4-11,15-16,20,23,32H,12-14H2,1-3H3,(H,30,37)(H,31,36)(H,33,34)(H,38,39)/t16-,20+,23+,27?/m1/s1.
What are the key properties of 4-(carboxymethyl)-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-(carboxymethyl)-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 569.38 g/mol, XLogP of 1.05, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carboxymethyl)-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 44554564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).