methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate

C17H24N2O4 — CID 69494857

IUPACmethyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate
SMILESC=CCN(Cc1ccc(OC)cc1)C(=O)CC[C@H](N)C(=O)OC
InChIInChI=1S/C17H24N2O4/c1-4-11-19(12-13-5-7-14(22-2)8-6-13)16(20)10-9-15(18)17(21)23-3/h4-8,15H,1,9-12,18H2,2-3H3/t15-/m0/s1
InChIKeyCWMMMTXILVUTOQ-HNNXBMFYSA-N
MW320.39 g/mol
LogP1.49
Rot. Bonds9

About methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate

methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate (PubChem CID 69494857) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate
PubChem CID69494857
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Namemethyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate
SMILESC=CCN(Cc1ccc(OC)cc1)C(=O)CC[C@H](N)C(=O)OC
InChIInChI=1S/C17H24N2O4/c1-4-11-19(12-13-5-7-14(22-2)8-6-13)16(20)10-9-15(18)17(21)23-3/h4-8,15H,1,9-12,18H2,2-3H3/t15-/m0/s1
InChIKeyCWMMMTXILVUTOQ-HNNXBMFYSA-N
XLogP1.49
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylbutanamide
CID 119299364
methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 69494840
methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate;methyl (2S)-2-amino-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate;methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate
CID 158331208
3-amino-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylbutanamide;hydrochloride
CID 119741696
4-amino-N-ethyl-N-[(4-methoxyphenyl)methyl]pentanamide;hydrochloride
CID 120560791
2,2,2-tribromo-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide
CID 10527770
3-amino-N-[(4-methoxyphenyl)methyl]-2-methyl-3-phenyl-N-prop-2-enylpropanamide;hydrochloride
CID 119741680
methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate
CID 171935110
N-[(4-methoxyphenyl)methyl]-N-prop-2-enyl-2-(thiophen-2-ylsulfonylamino)acetamide
CID 55982620
2-[(4-methoxyphenyl)methyl-prop-2-enylamino]-N-methyl-N-propan-2-ylacetamide
CID 87033932
4-amino-N-benzyl-N-[2-(4-methoxyphenyl)ethyl]pentanamide
CID 120562136
3-[(4-methoxyphenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108868165

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate?
The IUPAC name of methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate (CID 69494857) is methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate.
What is the SMILES notation for methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate?
The canonical SMILES for methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate is C=CCN(Cc1ccc(OC)cc1)C(=O)CC[C@H](N)C(=O)OC.
What is the InChIKey of methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate?
The InChIKey is CWMMMTXILVUTOQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-4-11-19(12-13-5-7-14(22-2)8-6-13)16(20)10-9-15(18)17(21)23-3/h4-8,15H,1,9-12,18H2,2-3H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate?
methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate has a molecular weight of 320.39 g/mol, XLogP of 1.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate is sourced from PubChem (CID 69494857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).