5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid

C20H25N3O4S — CID 123606799

IUPAC5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
SMILESNC(=O)CNCC(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1
InChIInChI=1S/C20H25N3O4S/c21-18(24)13-22-12-16(8-10-20(26)27)23-19(25)9-5-14-3-6-15(7-4-14)17-2-1-11-28-17/h1-4,6-7,11,16,22H,5,8-10,12-13H2,(H2,21,24)(H,23,25)(H,26,27)
InChIKeyHUUBPXZTZGLATO-UHFFFAOYSA-N
MW403.50 g/mol
LogP1.77
Rot. Bonds12

About 5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid

5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid (PubChem CID 123606799) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
PubChem CID123606799
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
SMILESNC(=O)CNCC(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1
InChIInChI=1S/C20H25N3O4S/c21-18(24)13-22-12-16(8-10-20(26)27)23-19(25)9-5-14-3-6-15(7-4-14)17-2-1-11-28-17/h1-4,6-7,11,16,22H,5,8-10,12-13H2,(H2,21,24)(H,23,25)(H,26,27)
InChIKeyHUUBPXZTZGLATO-UHFFFAOYSA-N
XLogP1.77
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
CID 71075833
(4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
CID 50991512
5-[3-(carboxymethyl)piperidin-1-yl]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
CID 71075875
(4S)-5-[(2-amino-2-oxoethyl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
CID 130215250
(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-5,8-dioxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]octanoic acid
CID 157118782
5-[(2-amino-2-oxoethyl)amino]-4-[3-[4-(3-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid
CID 123246462
(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic acid
CID 57336493
4-amino-5-[[5-amino-5-oxo-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid
CID 71075652
5-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
CID 71075276
5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71075178
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215507
(2R,5S)-2-(4-aminobutyl)-4-oxo-5-[3-(4-thiophen-2-ylphenyl)propanoylamino]heptanamide
CID 159158440

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid?
The IUPAC name of 5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid (CID 123606799) is 5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid.
What is the SMILES notation for 5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid?
The canonical SMILES for 5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid is NC(=O)CNCC(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1.
What is the InChIKey of 5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid?
The InChIKey is HUUBPXZTZGLATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c21-18(24)13-22-12-16(8-10-20(26)27)23-19(25)9-5-14-3-6-15(7-4-14)17-2-1-11-28-17/h1-4,6-7,11,16,22H,5,8-10,12-13H2,(H2,21,24)(H,23,25)(H,26,27).
What are the key properties of 5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid?
5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid has a molecular weight of 403.50 g/mol, XLogP of 1.77, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid is sourced from PubChem (CID 123606799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).