5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-ethylphenyl)propanoylamino]-5-oxopentanoic acid

C18H25N3O5 — CID 123334302

IUPAC5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-ethylphenyl)propanoylamino]-5-oxopentanoic acid
SMILESCCc1ccc(CCC(=O)NC(CCC(=O)O)C(=O)NCC(N)=O)cc1
InChIInChI=1S/C18H25N3O5/c1-2-12-3-5-13(6-4-12)7-9-16(23)21-14(8-10-17(24)25)18(26)20-11-15(19)22/h3-6,14H,2,7-11H2,1H3,(H2,19,22)(H,20,26)(H,21,23)(H,24,25)
InChIKeyXBLNJMGBDZXZBT-UHFFFAOYSA-N
MW363.41 g/mol
LogP0.13
Rot. Bonds11

About 5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-ethylphenyl)propanoylamino]-5-oxopentanoic acid

5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-ethylphenyl)propanoylamino]-5-oxopentanoic acid (PubChem CID 123334302) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is 5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-ethylphenyl)propanoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-ethylphenyl)propanoylamino]-5-oxopentanoic acid
PubChem CID123334302
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-ethylphenyl)propanoylamino]-5-oxopentanoic acid
SMILESCCc1ccc(CCC(=O)NC(CCC(=O)O)C(=O)NCC(N)=O)cc1
InChIInChI=1S/C18H25N3O5/c1-2-12-3-5-13(6-4-12)7-9-16(23)21-14(8-10-17(24)25)18(26)20-11-15(19)22/h3-6,14H,2,7-11H2,1H3,(H2,19,22)(H,20,26)(H,21,23)(H,24,25)
InChIKeyXBLNJMGBDZXZBT-UHFFFAOYSA-N
XLogP0.13
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid
CID 123811855
5-[(2-amino-2-oxoethyl)amino]-4-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid
CID 123246462
(4S)-5-[(2-amino-2-oxoethyl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
CID 130215250
(4S)-8-amino-4-[3-(4-methylphenyl)propanoylamino]-5,8-dioxooctanoic acid
CID 162172413
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215259
(4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid
CID 160753422
(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic acid
CID 57336493
(2S)-2-[3-(4-ethylphenyl)propanoylamino]-3-hydroxypropanoic acid
CID 61152444
5-amino-4-[[4-carboxy-2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71075673
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(2-phenylethynyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 50992043
5-amino-2-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid
CID 43358715

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-ethylphenyl)propanoylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-ethylphenyl)propanoylamino]-5-oxopentanoic acid (CID 123334302) is 5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-ethylphenyl)propanoylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-ethylphenyl)propanoylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-ethylphenyl)propanoylamino]-5-oxopentanoic acid is CCc1ccc(CCC(=O)NC(CCC(=O)O)C(=O)NCC(N)=O)cc1.
What is the InChIKey of 5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-ethylphenyl)propanoylamino]-5-oxopentanoic acid?
The InChIKey is XBLNJMGBDZXZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-2-12-3-5-13(6-4-12)7-9-16(23)21-14(8-10-17(24)25)18(26)20-11-15(19)22/h3-6,14H,2,7-11H2,1H3,(H2,19,22)(H,20,26)(H,21,23)(H,24,25).
What are the key properties of 5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-ethylphenyl)propanoylamino]-5-oxopentanoic acid?
5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-ethylphenyl)propanoylamino]-5-oxopentanoic acid has a molecular weight of 363.41 g/mol, XLogP of 0.13, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-ethylphenyl)propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 123334302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).