[(2S,3S)-2-amino-3-methylpentanoyl] benzoate

C13H17NO3 — CID 46229344

IUPAC[(2S,3S)-2-amino-3-methylpentanoyl] benzoate
SMILESCC[C@H](C)[C@H](N)C(=O)OC(=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-3-9(2)11(14)13(16)17-12(15)10-7-5-4-6-8-10/h4-9,11H,3,14H2,1-2H3/t9-,11-/m0/s1
InChIKeyJWDWVMDKRKVGMK-ONGXEEELSA-N
MW235.28 g/mol
LogP1.74
Rot. Bonds4

About [(2S,3S)-2-amino-3-methylpentanoyl] benzoate

[(2S,3S)-2-amino-3-methylpentanoyl] benzoate (PubChem CID 46229344) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is [(2S,3S)-2-amino-3-methylpentanoyl] benzoate.

Molecular Properties

Compound Name[(2S,3S)-2-amino-3-methylpentanoyl] benzoate
PubChem CID46229344
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name[(2S,3S)-2-amino-3-methylpentanoyl] benzoate
SMILESCC[C@H](C)[C@H](N)C(=O)OC(=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-3-9(2)11(14)13(16)17-12(15)10-7-5-4-6-8-10/h4-9,11H,3,14H2,1-2H3/t9-,11-/m0/s1
InChIKeyJWDWVMDKRKVGMK-ONGXEEELSA-N
XLogP1.74
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-amino-3-methylpentanoyl] benzoate?
The IUPAC name of [(2S,3S)-2-amino-3-methylpentanoyl] benzoate (CID 46229344) is [(2S,3S)-2-amino-3-methylpentanoyl] benzoate.
What is the SMILES notation for [(2S,3S)-2-amino-3-methylpentanoyl] benzoate?
The canonical SMILES for [(2S,3S)-2-amino-3-methylpentanoyl] benzoate is CC[C@H](C)[C@H](N)C(=O)OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S)-2-amino-3-methylpentanoyl] benzoate?
The InChIKey is JWDWVMDKRKVGMK-ONGXEEELSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-9(2)11(14)13(16)17-12(15)10-7-5-4-6-8-10/h4-9,11H,3,14H2,1-2H3/t9-,11-/m0/s1.
What are the key properties of [(2S,3S)-2-amino-3-methylpentanoyl] benzoate?
[(2S,3S)-2-amino-3-methylpentanoyl] benzoate has a molecular weight of 235.28 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-amino-3-methylpentanoyl] benzoate is sourced from PubChem (CID 46229344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).