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

C9H21BN2O4 — CID 53362664

IUPAC[(1R)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)B(O)O
InChIInChI=1S/C9H21BN2O4/c1-5(2)4-7(10(15)16)12-9(14)8(11)6(3)13/h5-8,13,15-16H,4,11H2,1-3H3,(H,12,14)/t6-,7+,8+/m1/s1
InChIKeyPCKNEPNPPDWEFS-CSMHCCOUSA-N
MW232.09 g/mol
LogP-1.76
Rot. Bonds6

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

[(1R)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 53362664) has the molecular formula C9H21BN2O4 and a molecular weight of 232.09 g/mol. Its IUPAC name is [(1R)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID53362664
Molecular FormulaC9H21BN2O4
Molecular Weight232.09 g/mol
Exact Mass232.16
IUPAC Name[(1R)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)B(O)O
InChIInChI=1S/C9H21BN2O4/c1-5(2)4-7(10(15)16)12-9(14)8(11)6(3)13/h5-8,13,15-16H,4,11H2,1-3H3,(H,12,14)/t6-,7+,8+/m1/s1
InChIKeyPCKNEPNPPDWEFS-CSMHCCOUSA-N
XLogP-1.76
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.09
LogP ≤ 5-1.76
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)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutyl]boronic acid (CID 53362664) is [(1R)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is PCKNEPNPPDWEFS-CSMHCCOUSA-N. The full InChI is InChI=1S/C9H21BN2O4/c1-5(2)4-7(10(15)16)12-9(14)8(11)6(3)13/h5-8,13,15-16H,4,11H2,1-3H3,(H,12,14)/t6-,7+,8+/m1/s1.
What are the key properties of [(1R)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 232.09 g/mol, XLogP of -1.76, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 53362664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).