[(1R)-1-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid

C20H27BN2O4 — CID 44583187

IUPAC[(1R)-1-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C20H27BN2O4/c1-13(2)11-19(21(26)27)23-20(25)18(22-14(3)24)12-16-9-6-8-15-7-4-5-10-17(15)16/h4-10,13,18-19,26-27H,11-12H2,1-3H3,(H,22,24)(H,23,25)/t18-,19-/m0/s1
InChIKeyMOJSRCIPFGDIIV-OALUTQOASA-N
MW370.26 g/mol
LogP1.43
Rot. Bonds8

About [(1R)-1-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 44583187) has the molecular formula C20H27BN2O4 and a molecular weight of 370.26 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID44583187
Molecular FormulaC20H27BN2O4
Molecular Weight370.26 g/mol
Exact Mass370.21
IUPAC Name[(1R)-1-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C20H27BN2O4/c1-13(2)11-19(21(26)27)23-20(25)18(22-14(3)24)12-16-9-6-8-15-7-4-5-10-17(15)16/h4-10,13,18-19,26-27H,11-12H2,1-3H3,(H,22,24)(H,23,25)/t18-,19-/m0/s1
InChIKeyMOJSRCIPFGDIIV-OALUTQOASA-N
XLogP1.43
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 51.43
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-acetamido-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid (CID 44583187) is [(1R)-1-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid is CC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is MOJSRCIPFGDIIV-OALUTQOASA-N. The full InChI is InChI=1S/C20H27BN2O4/c1-13(2)11-19(21(26)27)23-20(25)18(22-14(3)24)12-16-9-6-8-15-7-4-5-10-17(15)16/h4-10,13,18-19,26-27H,11-12H2,1-3H3,(H,22,24)(H,23,25)/t18-,19-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 370.26 g/mol, XLogP of 1.43, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 44583187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).