[(2S)-2-amino-5-methylhexanoyl] benzoate

C14H19NO3 — CID 131713778

IUPAC[(2S)-2-amino-5-methylhexanoyl] benzoate
SMILESCC(C)CC[C@H](N)C(=O)OC(=O)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-10(2)8-9-12(15)14(17)18-13(16)11-6-4-3-5-7-11/h3-7,10,12H,8-9,15H2,1-2H3/t12-/m0/s1
InChIKeyMZLDRMXFBQXTCE-LBPRGKRZSA-N
MW249.31 g/mol
LogP2.13
Rot. Bonds5

About [(2S)-2-amino-5-methylhexanoyl] benzoate

[(2S)-2-amino-5-methylhexanoyl] benzoate (PubChem CID 131713778) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is [(2S)-2-amino-5-methylhexanoyl] benzoate.

Molecular Properties

Compound Name[(2S)-2-amino-5-methylhexanoyl] benzoate
PubChem CID131713778
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name[(2S)-2-amino-5-methylhexanoyl] benzoate
SMILESCC(C)CC[C@H](N)C(=O)OC(=O)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-10(2)8-9-12(15)14(17)18-13(16)11-6-4-3-5-7-11/h3-7,10,12H,8-9,15H2,1-2H3/t12-/m0/s1
InChIKeyMZLDRMXFBQXTCE-LBPRGKRZSA-N
XLogP2.13
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.13
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)-2-amino-5-methylhexanoyl] benzoate?
The IUPAC name of [(2S)-2-amino-5-methylhexanoyl] benzoate (CID 131713778) is [(2S)-2-amino-5-methylhexanoyl] benzoate.
What is the SMILES notation for [(2S)-2-amino-5-methylhexanoyl] benzoate?
The canonical SMILES for [(2S)-2-amino-5-methylhexanoyl] benzoate is CC(C)CC[C@H](N)C(=O)OC(=O)c1ccccc1.
What is the InChIKey of [(2S)-2-amino-5-methylhexanoyl] benzoate?
The InChIKey is MZLDRMXFBQXTCE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10(2)8-9-12(15)14(17)18-13(16)11-6-4-3-5-7-11/h3-7,10,12H,8-9,15H2,1-2H3/t12-/m0/s1.
What are the key properties of [(2S)-2-amino-5-methylhexanoyl] benzoate?
[(2S)-2-amino-5-methylhexanoyl] benzoate has a molecular weight of 249.31 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-5-methylhexanoyl] benzoate is sourced from PubChem (CID 131713778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).