[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylbutyl]boronic acid

C22H24BCl2F3N2O4 — CID 127029400

IUPAC[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIInChI=1S/C22H24BCl2F3N2O4/c1-12(2)9-19(23(33)34)30-21(32)18(10-13-3-5-14(6-4-13)22(26,27)28)29-20(31)16-11-15(24)7-8-17(16)25/h3-8,11-12,18-19,33-34H,9-10H2,1-2H3,(H,29,31)(H,30,32)/t18-,19-/m0/s1
InChIKeyAAUNLPDCNGJNGD-OALUTQOASA-N
MW519.16 g/mol
LogP3.90
Rot. Bonds9

About [(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 127029400) has the molecular formula C22H24BCl2F3N2O4 and a molecular weight of 519.16 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID127029400
Molecular FormulaC22H24BCl2F3N2O4
Molecular Weight519.16 g/mol
Exact Mass518.12
IUPAC Name[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIInChI=1S/C22H24BCl2F3N2O4/c1-12(2)9-19(23(33)34)30-21(32)18(10-13-3-5-14(6-4-13)22(26,27)28)29-20(31)16-11-15(24)7-8-17(16)25/h3-8,11-12,18-19,33-34H,9-10H2,1-2H3,(H,29,31)(H,30,32)/t18-,19-/m0/s1
InChIKeyAAUNLPDCNGJNGD-OALUTQOASA-N
XLogP3.90
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.16
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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[(1R)-1-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
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[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 168280014

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylbutyl]boronic acid (CID 127029400) is [(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1cc(Cl)ccc1Cl)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is AAUNLPDCNGJNGD-OALUTQOASA-N. The full InChI is InChI=1S/C22H24BCl2F3N2O4/c1-12(2)9-19(23(33)34)30-21(32)18(10-13-3-5-14(6-4-13)22(26,27)28)29-20(31)16-11-15(24)7-8-17(16)25/h3-8,11-12,18-19,33-34H,9-10H2,1-2H3,(H,29,31)(H,30,32)/t18-,19-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 519.16 g/mol, XLogP of 3.90, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 127029400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).