ethyl 3-[benzyl-[2-(4-phenylphenoxy)butanoyl]amino]propanoate

C28H31NO4 — CID 43910737

IUPACethyl 3-[benzyl-[2-(4-phenylphenoxy)butanoyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)C(=O)C(CC)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H31NO4/c1-3-26(33-25-17-15-24(16-18-25)23-13-9-6-10-14-23)28(31)29(20-19-27(30)32-4-2)21-22-11-7-5-8-12-22/h5-18,26H,3-4,19-21H2,1-2H3
InChIKeyVJKIAGMPZXMNBW-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.49
Rot. Bonds11

About ethyl 3-[benzyl-[2-(4-phenylphenoxy)butanoyl]amino]propanoate

ethyl 3-[benzyl-[2-(4-phenylphenoxy)butanoyl]amino]propanoate (PubChem CID 43910737) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is ethyl 3-[benzyl-[2-(4-phenylphenoxy)butanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl-[2-(4-phenylphenoxy)butanoyl]amino]propanoate
PubChem CID43910737
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Nameethyl 3-[benzyl-[2-(4-phenylphenoxy)butanoyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)C(=O)C(CC)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H31NO4/c1-3-26(33-25-17-15-24(16-18-25)23-13-9-6-10-14-23)28(31)29(20-19-27(30)32-4-2)21-22-11-7-5-8-12-22/h5-18,26H,3-4,19-21H2,1-2H3
InChIKeyVJKIAGMPZXMNBW-UHFFFAOYSA-N
XLogP5.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[benzyl-[2-(4-phenylphenoxy)propanoyl]amino]propanoate
CID 43910693
ethyl 3-[acetyl(benzyl)amino]propanoate
CID 14922098
ethyl 3-[benzyl-[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 43910600
benzyl (2S)-2-(4-phenylphenoxy)butanoate
CID 7672716
N-(3-amino-3-oxopropyl)-N-benzyl-2-(4-methylphenoxy)propanamide
CID 43888170
ethyl 3-[benzyl-(4-propoxybenzoyl)amino]propanoate
CID 43910678
ethyl 3-[benzyl-[2-(2-methylphenyl)acetyl]amino]propanoate
CID 43910778
N,N-dibenzyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 133202268
N,N-dibenzyl-2-(2-methylphenoxy)butanamide
CID 43916295
ethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate
CID 91713662
ethyl 3-[benzyl-[[benzyl-(3-ethoxy-3-oxopropyl)amino]disulfanyl]amino]propanoate
CID 13421161
propan-2-yl (2S)-2-(4-phenylphenoxy)butanoate
CID 7672618

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl-[2-(4-phenylphenoxy)butanoyl]amino]propanoate?
The IUPAC name of ethyl 3-[benzyl-[2-(4-phenylphenoxy)butanoyl]amino]propanoate (CID 43910737) is ethyl 3-[benzyl-[2-(4-phenylphenoxy)butanoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[benzyl-[2-(4-phenylphenoxy)butanoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[benzyl-[2-(4-phenylphenoxy)butanoyl]amino]propanoate is CCOC(=O)CCN(Cc1ccccc1)C(=O)C(CC)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 3-[benzyl-[2-(4-phenylphenoxy)butanoyl]amino]propanoate?
The InChIKey is VJKIAGMPZXMNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-3-26(33-25-17-15-24(16-18-25)23-13-9-6-10-14-23)28(31)29(20-19-27(30)32-4-2)21-22-11-7-5-8-12-22/h5-18,26H,3-4,19-21H2,1-2H3.
What are the key properties of ethyl 3-[benzyl-[2-(4-phenylphenoxy)butanoyl]amino]propanoate?
ethyl 3-[benzyl-[2-(4-phenylphenoxy)butanoyl]amino]propanoate has a molecular weight of 445.56 g/mol, XLogP of 5.49, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl-[2-(4-phenylphenoxy)butanoyl]amino]propanoate is sourced from PubChem (CID 43910737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).