ethyl 3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate

C15H20N2O5 — CID 3245162

IUPACethyl 3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C15H20N2O5/c1-2-21-14(19)8-9-16-13(18)10-17-15(20)22-11-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,16,18)(H,17,20)
InChIKeyUMYQBCGGCPOJST-UHFFFAOYSA-N
MW308.33 g/mol
LogP0.98
Rot. Bonds8

About ethyl 3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate

ethyl 3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate (PubChem CID 3245162) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is ethyl 3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
PubChem CID3245162
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Nameethyl 3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C15H20N2O5/c1-2-21-14(19)8-9-16-13(18)10-17-15(20)22-11-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,16,18)(H,17,20)
InChIKeyUMYQBCGGCPOJST-UHFFFAOYSA-N
XLogP0.98
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate (CID 3245162) is ethyl 3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
The InChIKey is UMYQBCGGCPOJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-2-21-14(19)8-9-16-13(18)10-17-15(20)22-11-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,16,18)(H,17,20).
What are the key properties of ethyl 3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
ethyl 3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate has a molecular weight of 308.33 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate is sourced from PubChem (CID 3245162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).