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

C27H29NO4 — CID 43910693

IUPACethyl 3-[benzyl-[2-(4-phenylphenoxy)propanoyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)C(=O)C(C)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H29NO4/c1-3-31-26(29)18-19-28(20-22-10-6-4-7-11-22)27(30)21(2)32-25-16-14-24(15-17-25)23-12-8-5-9-13-23/h4-17,21H,3,18-20H2,1-2H3
InChIKeyCEOXBFVACARPPE-UHFFFAOYSA-N
MW431.53 g/mol
LogP5.10
Rot. Bonds10

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

ethyl 3-[benzyl-[2-(4-phenylphenoxy)propanoyl]amino]propanoate (PubChem CID 43910693) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is ethyl 3-[benzyl-[2-(4-phenylphenoxy)propanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl-[2-(4-phenylphenoxy)propanoyl]amino]propanoate
PubChem CID43910693
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Nameethyl 3-[benzyl-[2-(4-phenylphenoxy)propanoyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)C(=O)C(C)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H29NO4/c1-3-31-26(29)18-19-28(20-22-10-6-4-7-11-22)27(30)21(2)32-25-16-14-24(15-17-25)23-12-8-5-9-13-23/h4-17,21H,3,18-20H2,1-2H3
InChIKeyCEOXBFVACARPPE-UHFFFAOYSA-N
XLogP5.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[benzyl-[2-(4-phenylphenoxy)butanoyl]amino]propanoate
CID 43910737
N-(3-amino-3-oxopropyl)-N-benzyl-2-(4-methylphenoxy)propanamide
CID 43888170
ethyl 3-[acetyl(benzyl)amino]propanoate
CID 14922098
ethyl 3-[benzyl-[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 43910600
ethyl 2-(4-phenylphenoxy)propanoate
CID 10956576
ethyl 3-[benzyl-(4-propoxybenzoyl)amino]propanoate
CID 43910678
2-[benzyl-[2-(4-methoxyphenoxy)propanoyl]amino]acetic acid
CID 119196968
ethyl 3-[benzyl-[2-(2-methylphenyl)acetyl]amino]propanoate
CID 43910778
ethyl 4-[[benzyl(2-phenoxypropanoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091641
ethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate
CID 91713662
ethyl 3-[benzyl-[[benzyl-(3-ethoxy-3-oxopropyl)amino]disulfanyl]amino]propanoate
CID 13421161
ethyl 3-[benzyl(thiophene-2-carbonyl)amino]propanoate
CID 43910590

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl-[2-(4-phenylphenoxy)propanoyl]amino]propanoate?
The IUPAC name of ethyl 3-[benzyl-[2-(4-phenylphenoxy)propanoyl]amino]propanoate (CID 43910693) is ethyl 3-[benzyl-[2-(4-phenylphenoxy)propanoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[benzyl-[2-(4-phenylphenoxy)propanoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[benzyl-[2-(4-phenylphenoxy)propanoyl]amino]propanoate is CCOC(=O)CCN(Cc1ccccc1)C(=O)C(C)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 3-[benzyl-[2-(4-phenylphenoxy)propanoyl]amino]propanoate?
The InChIKey is CEOXBFVACARPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-3-31-26(29)18-19-28(20-22-10-6-4-7-11-22)27(30)21(2)32-25-16-14-24(15-17-25)23-12-8-5-9-13-23/h4-17,21H,3,18-20H2,1-2H3.
What are the key properties of ethyl 3-[benzyl-[2-(4-phenylphenoxy)propanoyl]amino]propanoate?
ethyl 3-[benzyl-[2-(4-phenylphenoxy)propanoyl]amino]propanoate has a molecular weight of 431.53 g/mol, XLogP of 5.10, 10 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)propanoyl]amino]propanoate is sourced from PubChem (CID 43910693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).