2-[4-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid

C18H25N3O5 — CID 119254104

IUPAC2-[4-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
SMILESCC(=O)NCCNC(=O)CCC(=O)Nc1ccc(C(C)(C)C(=O)O)cc1
InChIInChI=1S/C18H25N3O5/c1-12(22)19-10-11-20-15(23)8-9-16(24)21-14-6-4-13(5-7-14)18(2,3)17(25)26/h4-7H,8-11H2,1-3H3,(H,19,22)(H,20,23)(H,21,24)(H,25,26)
InChIKeyOKBOIKNFHJWFIM-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.02
Rot. Bonds9

About 2-[4-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid

2-[4-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 119254104) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-[4-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
PubChem CID119254104
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name2-[4-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
SMILESCC(=O)NCCNC(=O)CCC(=O)Nc1ccc(C(C)(C)C(=O)O)cc1
InChIInChI=1S/C18H25N3O5/c1-12(22)19-10-11-20-15(23)8-9-16(24)21-14-6-4-13(5-7-14)18(2,3)17(25)26/h4-7H,8-11H2,1-3H3,(H,19,22)(H,20,23)(H,21,24)(H,25,26)
InChIKeyOKBOIKNFHJWFIM-UHFFFAOYSA-N
XLogP1.02
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[4-[3-(methylamino)propanoylamino]phenyl]propanoic acid
CID 80554677
2-methyl-2-[4-(pentanoylamino)phenyl]propanoic acid
CID 80554792
4-(4-tert-butylanilino)-4-oxobutanoic acid
CID 670635
2-[4-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]phenyl]-2-methylpropanoic acid
CID 119253886
3-acetamido-N-phenylpropanamide
CID 7946185
2-[4-[(2-cyclopropylacetyl)amino]phenyl]-2-methylpropanoic acid
CID 80554847
2-[4-[(2-ethoxyacetyl)amino]phenyl]-2-methylpropanoic acid
CID 80554890
2-methyl-2-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]propanoic acid
CID 119253975
2-[3-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]acetic acid
CID 119352064
2-methyl-2-[4-(prop-2-ynylcarbamoylamino)phenyl]propanoic acid
CID 80555782
2-[4-[(2-methoxy-2-oxoethyl)carbamoylamino]phenyl]-2-methylpropanoic acid
CID 80549262
2-methyl-2-[4-(2-methylpropylcarbamoylamino)phenyl]propanoic acid
CID 80555855

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid (CID 119254104) is 2-[4-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid is CC(=O)NCCNC(=O)CCC(=O)Nc1ccc(C(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid?
The InChIKey is OKBOIKNFHJWFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-12(22)19-10-11-20-15(23)8-9-16(24)21-14-6-4-13(5-7-14)18(2,3)17(25)26/h4-7H,8-11H2,1-3H3,(H,19,22)(H,20,23)(H,21,24)(H,25,26).
What are the key properties of 2-[4-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid?
2-[4-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 363.41 g/mol, XLogP of 1.02, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 119254104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).