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

C21H25BCl2N2O4 — CID 164524621

IUPAC[(1R)-1-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(Cl)c1Cl)B(O)O
InChIInChI=1S/C21H25BCl2N2O4/c1-13(2)11-18(22(29)30)26-21(28)17(12-14-7-4-3-5-8-14)25-20(27)15-9-6-10-16(23)19(15)24/h3-10,13,17-18,29-30H,11-12H2,1-2H3,(H,25,27)(H,26,28)/t17-,18-/m0/s1
InChIKeyKMNIBPBLIUNGER-ROUUACIJSA-N
MW451.16 g/mol
LogP2.88
Rot. Bonds9

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

[(1R)-1-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 164524621) has the molecular formula C21H25BCl2N2O4 and a molecular weight of 451.16 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID164524621
Molecular FormulaC21H25BCl2N2O4
Molecular Weight451.16 g/mol
Exact Mass450.13
IUPAC Name[(1R)-1-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(Cl)c1Cl)B(O)O
InChIInChI=1S/C21H25BCl2N2O4/c1-13(2)11-18(22(29)30)26-21(28)17(12-14-7-4-3-5-8-14)25-20(27)15-9-6-10-16(23)19(15)24/h3-10,13,17-18,29-30H,11-12H2,1-2H3,(H,25,27)(H,26,28)/t17-,18-/m0/s1
InChIKeyKMNIBPBLIUNGER-ROUUACIJSA-N
XLogP2.88
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.16
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-2-[(2,3-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid (CID 164524621) is [(1R)-1-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(Cl)c1Cl)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is KMNIBPBLIUNGER-ROUUACIJSA-N. The full InChI is InChI=1S/C21H25BCl2N2O4/c1-13(2)11-18(22(29)30)26-21(28)17(12-14-7-4-3-5-8-14)25-20(27)15-9-6-10-16(23)19(15)24/h3-10,13,17-18,29-30H,11-12H2,1-2H3,(H,25,27)(H,26,28)/t17-,18-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 451.16 g/mol, XLogP of 2.88, 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-[(2,3-dichlorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 164524621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).