methyl (3S)-3-amino-2-oxo-4-(4-phenylmethoxyphenyl)butanoate

C18H19NO4 — CID 10064161

IUPACmethyl (3S)-3-amino-2-oxo-4-(4-phenylmethoxyphenyl)butanoate
SMILESCOC(=O)C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H19NO4/c1-22-18(21)17(20)16(19)11-13-7-9-15(10-8-13)23-12-14-5-3-2-4-6-14/h2-10,16H,11-12,19H2,1H3/t16-/m0/s1
InChIKeyUMHCDJPSWVFZOX-INIZCTEOSA-N
MW313.35 g/mol
LogP1.88
Rot. Bonds7

About methyl (3S)-3-amino-2-oxo-4-(4-phenylmethoxyphenyl)butanoate

methyl (3S)-3-amino-2-oxo-4-(4-phenylmethoxyphenyl)butanoate (PubChem CID 10064161) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl (3S)-3-amino-2-oxo-4-(4-phenylmethoxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-2-oxo-4-(4-phenylmethoxyphenyl)butanoate
PubChem CID10064161
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namemethyl (3S)-3-amino-2-oxo-4-(4-phenylmethoxyphenyl)butanoate
SMILESCOC(=O)C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H19NO4/c1-22-18(21)17(20)16(19)11-13-7-9-15(10-8-13)23-12-14-5-3-2-4-6-14/h2-10,16H,11-12,19H2,1H3/t16-/m0/s1
InChIKeyUMHCDJPSWVFZOX-INIZCTEOSA-N
XLogP1.88
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-2-oxo-4-(4-phenylmethoxyphenyl)butanoate?
The IUPAC name of methyl (3S)-3-amino-2-oxo-4-(4-phenylmethoxyphenyl)butanoate (CID 10064161) is methyl (3S)-3-amino-2-oxo-4-(4-phenylmethoxyphenyl)butanoate.
What is the SMILES notation for methyl (3S)-3-amino-2-oxo-4-(4-phenylmethoxyphenyl)butanoate?
The canonical SMILES for methyl (3S)-3-amino-2-oxo-4-(4-phenylmethoxyphenyl)butanoate is COC(=O)C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of methyl (3S)-3-amino-2-oxo-4-(4-phenylmethoxyphenyl)butanoate?
The InChIKey is UMHCDJPSWVFZOX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19NO4/c1-22-18(21)17(20)16(19)11-13-7-9-15(10-8-13)23-12-14-5-3-2-4-6-14/h2-10,16H,11-12,19H2,1H3/t16-/m0/s1.
What are the key properties of methyl (3S)-3-amino-2-oxo-4-(4-phenylmethoxyphenyl)butanoate?
methyl (3S)-3-amino-2-oxo-4-(4-phenylmethoxyphenyl)butanoate has a molecular weight of 313.35 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-2-oxo-4-(4-phenylmethoxyphenyl)butanoate is sourced from PubChem (CID 10064161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).