[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(3-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid

C22H29BN2O5 — CID 24800540

IUPAC[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(3-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)c1)[C@@H](C)O)B(O)O
InChIInChI=1S/C22H29BN2O5/c1-14(2)12-19(23(29)30)24-22(28)20(15(3)26)25-21(27)18-11-7-10-17(13-18)16-8-5-4-6-9-16/h4-11,13-15,19-20,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t15-,19+,20+/m1/s1
InChIKeyMEQCWJHKGFDFBD-XPGWFJOJSA-N
MW412.30 g/mol
LogP1.38
Rot. Bonds9

About [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(3-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(3-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 24800540) has the molecular formula C22H29BN2O5 and a molecular weight of 412.30 g/mol. Its IUPAC name is [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(3-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(3-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID24800540
Molecular FormulaC22H29BN2O5
Molecular Weight412.30 g/mol
Exact Mass412.22
IUPAC Name[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(3-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)c1)[C@@H](C)O)B(O)O
InChIInChI=1S/C22H29BN2O5/c1-14(2)12-19(23(29)30)24-22(28)20(15(3)26)25-21(27)18-11-7-10-17(13-18)16-8-5-4-6-9-16/h4-11,13-15,19-20,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t15-,19+,20+/m1/s1
InChIKeyMEQCWJHKGFDFBD-XPGWFJOJSA-N
XLogP1.38
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 51.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(3-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(3-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid (CID 24800540) is [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(3-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(3-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(3-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)c1)[C@@H](C)O)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(3-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is MEQCWJHKGFDFBD-XPGWFJOJSA-N. The full InChI is InChI=1S/C22H29BN2O5/c1-14(2)12-19(23(29)30)24-22(28)20(15(3)26)25-21(27)18-11-7-10-17(13-18)16-8-5-4-6-9-16/h4-11,13-15,19-20,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t15-,19+,20+/m1/s1.
What are the key properties of [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(3-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(3-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 412.30 g/mol, XLogP of 1.38, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(3-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 24800540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).