benzyl (2S)-2-acetyloxy-2-amino-3-oxo-3-phenylpropanoate

C18H17NO5 — CID 67379526

IUPACbenzyl (2S)-2-acetyloxy-2-amino-3-oxo-3-phenylpropanoate
SMILESCC(=O)O[C@](N)(C(=O)OCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C18H17NO5/c1-13(20)24-18(19,16(21)15-10-6-3-7-11-15)17(22)23-12-14-8-4-2-5-9-14/h2-11H,12,19H2,1H3/t18-/m0/s1
InChIKeyDGLNLMBLRDRMBH-SFHVURJKSA-N
MW327.34 g/mol
LogP1.83
Rot. Bonds6

About benzyl (2S)-2-acetyloxy-2-amino-3-oxo-3-phenylpropanoate

benzyl (2S)-2-acetyloxy-2-amino-3-oxo-3-phenylpropanoate (PubChem CID 67379526) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is benzyl (2S)-2-acetyloxy-2-amino-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-acetyloxy-2-amino-3-oxo-3-phenylpropanoate
PubChem CID67379526
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Namebenzyl (2S)-2-acetyloxy-2-amino-3-oxo-3-phenylpropanoate
SMILESCC(=O)O[C@](N)(C(=O)OCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C18H17NO5/c1-13(20)24-18(19,16(21)15-10-6-3-7-11-15)17(22)23-12-14-8-4-2-5-9-14/h2-11H,12,19H2,1H3/t18-/m0/s1
InChIKeyDGLNLMBLRDRMBH-SFHVURJKSA-N
XLogP1.83
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate
CID 8785
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl acetate;benzyl benzoate
CID 158805672
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
CID 135011617
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl acetate;carbamic acid
CID 159542161
benzyl acetate;formonitrile
CID 175329925
benzyl 4-acetylbenzoate
CID 590101
benzyl benzoate
CID 2345

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-acetyloxy-2-amino-3-oxo-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-acetyloxy-2-amino-3-oxo-3-phenylpropanoate (CID 67379526) is benzyl (2S)-2-acetyloxy-2-amino-3-oxo-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-acetyloxy-2-amino-3-oxo-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-acetyloxy-2-amino-3-oxo-3-phenylpropanoate is CC(=O)O[C@](N)(C(=O)OCc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of benzyl (2S)-2-acetyloxy-2-amino-3-oxo-3-phenylpropanoate?
The InChIKey is DGLNLMBLRDRMBH-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17NO5/c1-13(20)24-18(19,16(21)15-10-6-3-7-11-15)17(22)23-12-14-8-4-2-5-9-14/h2-11H,12,19H2,1H3/t18-/m0/s1.
What are the key properties of benzyl (2S)-2-acetyloxy-2-amino-3-oxo-3-phenylpropanoate?
benzyl (2S)-2-acetyloxy-2-amino-3-oxo-3-phenylpropanoate has a molecular weight of 327.34 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-acetyloxy-2-amino-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 67379526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).