2-[[2-(2-benzylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid

C21H24N2O3 — CID 122100876

IUPAC2-[[2-(2-benzylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid
SMILESCC(C(=O)O)N(CC(=O)Nc1ccccc1Cc1ccccc1)C1CC1
InChIInChI=1S/C21H24N2O3/c1-15(21(25)26)23(18-11-12-18)14-20(24)22-19-10-6-5-9-17(19)13-16-7-3-2-4-8-16/h2-10,15,18H,11-14H2,1H3,(H,22,24)(H,25,26)
InChIKeyZDEMBPAGZGZGAT-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.15
Rot. Bonds8

About 2-[[2-(2-benzylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid

2-[[2-(2-benzylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid (PubChem CID 122100876) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-[[2-(2-benzylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(2-benzylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid
PubChem CID122100876
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-[[2-(2-benzylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid
SMILESCC(C(=O)O)N(CC(=O)Nc1ccccc1Cc1ccccc1)C1CC1
InChIInChI=1S/C21H24N2O3/c1-15(21(25)26)23(18-11-12-18)14-20(24)22-19-10-6-5-9-17(19)13-16-7-3-2-4-8-16/h2-10,15,18H,11-14H2,1H3,(H,22,24)(H,25,26)
InChIKeyZDEMBPAGZGZGAT-UHFFFAOYSA-N
XLogP3.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-bromoanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 122083127
2-[benzyl(cyclopropyl)amino]propanoic acid
CID 119134457
2-[cyclopropyl-[2-(2,4-dichloroanilino)-2-oxoethyl]amino]propanoic acid
CID 122100904
2-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 122083115
2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 122083120
N-(2-benzylphenyl)-2-[2-hydroxyethyl(methyl)amino]acetamide
CID 110880689
2-[cyclopropyl-[2-(3,3-diphenylpropylamino)-2-oxoethyl]amino]propanoic acid
CID 122100872
2-[cyclopropyl-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]amino]propanoic acid
CID 122100801
3-(2-benzylphenyl)-1-cyclopropyl-1-(2-hydroxyethyl)urea
CID 110890631
2-[cyclopropyl-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]amino]propanoic acid
CID 122083148
3-(2-benzylanilino)-3-oxopropanoic acid
CID 62230739
(2S)-2-amino-N-(2-benzylphenyl)propanamide
CID 770490

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-benzylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid?
The IUPAC name of 2-[[2-(2-benzylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid (CID 122100876) is 2-[[2-(2-benzylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid.
What is the SMILES notation for 2-[[2-(2-benzylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid?
The canonical SMILES for 2-[[2-(2-benzylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid is CC(C(=O)O)N(CC(=O)Nc1ccccc1Cc1ccccc1)C1CC1.
What is the InChIKey of 2-[[2-(2-benzylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid?
The InChIKey is ZDEMBPAGZGZGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-15(21(25)26)23(18-11-12-18)14-20(24)22-19-10-6-5-9-17(19)13-16-7-3-2-4-8-16/h2-10,15,18H,11-14H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-[[2-(2-benzylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid?
2-[[2-(2-benzylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid has a molecular weight of 352.43 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-benzylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid is sourced from PubChem (CID 122100876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).