methyl 2-[(4-butylbenzoyl)amino]-3-phenylpropanoate

C21H25NO3 — CID 531489

IUPACmethyl 2-[(4-butylbenzoyl)amino]-3-phenylpropanoate
SMILESCCCCc1ccc(C(=O)NC(Cc2ccccc2)C(=O)OC)cc1
InChIInChI=1S/C21H25NO3/c1-3-4-8-16-11-13-18(14-12-16)20(23)22-19(21(24)25-2)15-17-9-6-5-7-10-17/h5-7,9-14,19H,3-4,8,15H2,1-2H3,(H,22,23)
InChIKeyAXCCLNAVUHVWCT-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.54
Rot. Bonds8

About methyl 2-[(4-butylbenzoyl)amino]-3-phenylpropanoate

methyl 2-[(4-butylbenzoyl)amino]-3-phenylpropanoate (PubChem CID 531489) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is methyl 2-[(4-butylbenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-butylbenzoyl)amino]-3-phenylpropanoate
PubChem CID531489
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Namemethyl 2-[(4-butylbenzoyl)amino]-3-phenylpropanoate
SMILESCCCCc1ccc(C(=O)NC(Cc2ccccc2)C(=O)OC)cc1
InChIInChI=1S/C21H25NO3/c1-3-4-8-16-11-13-18(14-12-16)20(23)22-19(21(24)25-2)15-17-9-6-5-7-10-17/h5-7,9-14,19H,3-4,8,15H2,1-2H3,(H,22,23)
InChIKeyAXCCLNAVUHVWCT-UHFFFAOYSA-N
XLogP3.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl hippurate
CID 14566
4-methyl-N-(2-phenylethyl)benzamide
CID 723105
Npc171139
CID 9832120
Ethyl Hippurate
CID 226558
Asperphenamate
CID 173952
Benzoyl-L-phenylalanine
CID 97370
Aurantiamide Acetate
CID 10026486
l-Phenylalanine-, N-(p-toluoyl)-, methyl ester
CID 531438
N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
N-Benzoyl-L-phenylalaninol
CID 852848
RO-0506997
CID 10277800
lithium (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-methoxypropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 23692723

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-butylbenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[(4-butylbenzoyl)amino]-3-phenylpropanoate (CID 531489) is methyl 2-[(4-butylbenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[(4-butylbenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[(4-butylbenzoyl)amino]-3-phenylpropanoate is CCCCc1ccc(C(=O)NC(Cc2ccccc2)C(=O)OC)cc1.
What is the InChIKey of methyl 2-[(4-butylbenzoyl)amino]-3-phenylpropanoate?
The InChIKey is AXCCLNAVUHVWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-3-4-8-16-11-13-18(14-12-16)20(23)22-19(21(24)25-2)15-17-9-6-5-7-10-17/h5-7,9-14,19H,3-4,8,15H2,1-2H3,(H,22,23).
What are the key properties of methyl 2-[(4-butylbenzoyl)amino]-3-phenylpropanoate?
methyl 2-[(4-butylbenzoyl)amino]-3-phenylpropanoate has a molecular weight of 339.44 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-butylbenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 531489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).