methyl (2S)-2-amino-5-oxo-5-(4-phenylmethoxyanilino)pentanoate

C19H22N2O4 — CID 24901605

IUPACmethyl (2S)-2-amino-5-oxo-5-(4-phenylmethoxyanilino)pentanoate
SMILESCOC(=O)[C@@H](N)CCC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H22N2O4/c1-24-19(23)17(20)11-12-18(22)21-15-7-9-16(10-8-15)25-13-14-5-3-2-4-6-14/h2-10,17H,11-13,20H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyIBGCEAJBKNAHSX-KRWDZBQOSA-N
MW342.40 g/mol
LogP2.48
Rot. Bonds8

About methyl (2S)-2-amino-5-oxo-5-(4-phenylmethoxyanilino)pentanoate

methyl (2S)-2-amino-5-oxo-5-(4-phenylmethoxyanilino)pentanoate (PubChem CID 24901605) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl (2S)-2-amino-5-oxo-5-(4-phenylmethoxyanilino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-5-oxo-5-(4-phenylmethoxyanilino)pentanoate
PubChem CID24901605
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Namemethyl (2S)-2-amino-5-oxo-5-(4-phenylmethoxyanilino)pentanoate
SMILESCOC(=O)[C@@H](N)CCC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H22N2O4/c1-24-19(23)17(20)11-12-18(22)21-15-7-9-16(10-8-15)25-13-14-5-3-2-4-6-14/h2-10,17H,11-13,20H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyIBGCEAJBKNAHSX-KRWDZBQOSA-N
XLogP2.48
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-5-oxo-5-(4-phenylmethoxyanilino)pentanoate?
The IUPAC name of methyl (2S)-2-amino-5-oxo-5-(4-phenylmethoxyanilino)pentanoate (CID 24901605) is methyl (2S)-2-amino-5-oxo-5-(4-phenylmethoxyanilino)pentanoate.
What is the SMILES notation for methyl (2S)-2-amino-5-oxo-5-(4-phenylmethoxyanilino)pentanoate?
The canonical SMILES for methyl (2S)-2-amino-5-oxo-5-(4-phenylmethoxyanilino)pentanoate is COC(=O)[C@@H](N)CCC(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of methyl (2S)-2-amino-5-oxo-5-(4-phenylmethoxyanilino)pentanoate?
The InChIKey is IBGCEAJBKNAHSX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-24-19(23)17(20)11-12-18(22)21-15-7-9-16(10-8-15)25-13-14-5-3-2-4-6-14/h2-10,17H,11-13,20H2,1H3,(H,21,22)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-amino-5-oxo-5-(4-phenylmethoxyanilino)pentanoate?
methyl (2S)-2-amino-5-oxo-5-(4-phenylmethoxyanilino)pentanoate has a molecular weight of 342.40 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-5-oxo-5-(4-phenylmethoxyanilino)pentanoate is sourced from PubChem (CID 24901605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).