benzyl 2-[(2S)-2-aminopropanoyl]oxybenzoate

C17H17NO4 — CID 68898523

IUPACbenzyl 2-[(2S)-2-aminopropanoyl]oxybenzoate
SMILESC[C@H](N)C(=O)Oc1ccccc1C(=O)OCc1ccccc1
InChIInChI=1S/C17H17NO4/c1-12(18)16(19)22-15-10-6-5-9-14(15)17(20)21-11-13-7-3-2-4-8-13/h2-10,12H,11,18H2,1H3/t12-/m0/s1
InChIKeyZSWLWZGSXNASCK-LBPRGKRZSA-N
MW299.33 g/mol
LogP2.30
Rot. Bonds5

About benzyl 2-[(2S)-2-aminopropanoyl]oxybenzoate

benzyl 2-[(2S)-2-aminopropanoyl]oxybenzoate (PubChem CID 68898523) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is benzyl 2-[(2S)-2-aminopropanoyl]oxybenzoate.

Molecular Properties

Compound Namebenzyl 2-[(2S)-2-aminopropanoyl]oxybenzoate
PubChem CID68898523
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namebenzyl 2-[(2S)-2-aminopropanoyl]oxybenzoate
SMILESC[C@H](N)C(=O)Oc1ccccc1C(=O)OCc1ccccc1
InChIInChI=1S/C17H17NO4/c1-12(18)16(19)22-15-10-6-5-9-14(15)17(20)21-11-13-7-3-2-4-8-13/h2-10,12H,11,18H2,1H3/t12-/m0/s1
InChIKeyZSWLWZGSXNASCK-LBPRGKRZSA-N
XLogP2.30
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2S)-2-aminopropanoyl]oxybenzoate?
The IUPAC name of benzyl 2-[(2S)-2-aminopropanoyl]oxybenzoate (CID 68898523) is benzyl 2-[(2S)-2-aminopropanoyl]oxybenzoate.
What is the SMILES notation for benzyl 2-[(2S)-2-aminopropanoyl]oxybenzoate?
The canonical SMILES for benzyl 2-[(2S)-2-aminopropanoyl]oxybenzoate is C[C@H](N)C(=O)Oc1ccccc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2S)-2-aminopropanoyl]oxybenzoate?
The InChIKey is ZSWLWZGSXNASCK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17NO4/c1-12(18)16(19)22-15-10-6-5-9-14(15)17(20)21-11-13-7-3-2-4-8-13/h2-10,12H,11,18H2,1H3/t12-/m0/s1.
What are the key properties of benzyl 2-[(2S)-2-aminopropanoyl]oxybenzoate?
benzyl 2-[(2S)-2-aminopropanoyl]oxybenzoate has a molecular weight of 299.33 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2S)-2-aminopropanoyl]oxybenzoate is sourced from PubChem (CID 68898523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).