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

C17H23N3O5 — CID 123811855

IUPAC5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid
SMILESCc1ccc(CCC(=O)NC(CCC(=O)O)C(=O)NCC(N)=O)cc1
InChIInChI=1S/C17H23N3O5/c1-11-2-4-12(5-3-11)6-8-15(22)20-13(7-9-16(23)24)17(25)19-10-14(18)21/h2-5,13H,6-10H2,1H3,(H2,18,21)(H,19,25)(H,20,22)(H,23,24)
InChIKeySPPRTIRBLUVLSB-UHFFFAOYSA-N
MW349.39 g/mol
LogP-0.12
Rot. Bonds10

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

5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid (PubChem CID 123811855) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is 5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid
PubChem CID123811855
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid
SMILESCc1ccc(CCC(=O)NC(CCC(=O)O)C(=O)NCC(N)=O)cc1
InChIInChI=1S/C17H23N3O5/c1-11-2-4-12(5-3-11)6-8-15(22)20-13(7-9-16(23)24)17(25)19-10-14(18)21/h2-5,13H,6-10H2,1H3,(H2,18,21)(H,19,25)(H,20,22)(H,23,24)
InChIKeySPPRTIRBLUVLSB-UHFFFAOYSA-N
XLogP-0.12
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-ethylphenyl)propanoylamino]-5-oxopentanoic acid
CID 123334302
5-[(2-amino-2-oxoethyl)amino]-4-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid
CID 123246462
(4S)-8-amino-4-[3-(4-methylphenyl)propanoylamino]-5,8-dioxooctanoic acid
CID 162172413
(4S)-5-[(2-amino-2-oxoethyl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
CID 130215250
5-amino-2-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid
CID 43358715
4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 43357198
(2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 107821277
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
(4R)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71108952
(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic acid
CID 57336493
(2R)-4-hydroxy-2-[3-(4-methylphenyl)propanoylamino]butanoic acid
CID 107823303

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid (CID 123811855) is 5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid is Cc1ccc(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-methylphenyl)propanoylamino]-5-oxopentanoic acid?
The InChIKey is SPPRTIRBLUVLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-11-2-4-12(5-3-11)6-8-15(22)20-13(7-9-16(23)24)17(25)19-10-14(18)21/h2-5,13H,6-10H2,1H3,(H2,18,21)(H,19,25)(H,20,22)(H,23,24).
What are the key properties of 5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid?
5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid has a molecular weight of 349.39 g/mol, XLogP of -0.12, 10 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-methylphenyl)propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 123811855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).