4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-5-phenylpentanoic acid

C19H21NO4S — CID 120690180

IUPAC4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C19H21NO4S/c21-16(17-7-4-12-25-17)9-10-18(22)20-15(8-11-19(23)24)13-14-5-2-1-3-6-14/h1-7,12,15H,8-11,13H2,(H,20,22)(H,23,24)
InChIKeyDLMOFQGAIJAPLY-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.30
Rot. Bonds10

About 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-5-phenylpentanoic acid

4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-5-phenylpentanoic acid (PubChem CID 120690180) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-5-phenylpentanoic acid
PubChem CID120690180
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C19H21NO4S/c21-16(17-7-4-12-25-17)9-10-18(22)20-15(8-11-19(23)24)13-14-5-2-1-3-6-14/h1-7,12,15H,8-11,13H2,(H,20,22)(H,23,24)
InChIKeyDLMOFQGAIJAPLY-UHFFFAOYSA-N
XLogP3.30
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-phenyl-4-[(2-phenylacetyl)amino]pentanoic acid
CID 120547336
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-5-phenylpentanoic acid
CID 120547255
5-phenyl-4-[[2-[(2-phenylacetyl)amino]acetyl]amino]pentanoic acid
CID 120547172
4-oxo-N-[(1S)-1-phenylethyl]-4-thiophen-2-ylbutanamide
CID 2704695
5-phenyl-4-[(2-thiophen-3-ylacetyl)amino]pentanoic acid
CID 120547119
4-[3-(4-chlorothiophen-2-yl)propanoylamino]-5-phenylpentanoic acid
CID 120546620
4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid
CID 120546684
2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-sulfanylpropanoic acid
CID 108796380
4-[3-(5-chlorothiophen-2-yl)propanoylamino]-5-phenylpentanoic acid
CID 120546600
N,N'-bis[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide
CID 102096047
4-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-phenylpentanoic acid
CID 120546957

Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-5-phenylpentanoic acid (CID 120690180) is 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-5-phenylpentanoic acid is O=C(O)CCC(Cc1ccccc1)NC(=O)CCC(=O)c1cccs1.
What is the InChIKey of 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-5-phenylpentanoic acid?
The InChIKey is DLMOFQGAIJAPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c21-16(17-7-4-12-25-17)9-10-18(22)20-15(8-11-19(23)24)13-14-5-2-1-3-6-14/h1-7,12,15H,8-11,13H2,(H,20,22)(H,23,24).
What are the key properties of 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-5-phenylpentanoic acid?
4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-5-phenylpentanoic acid has a molecular weight of 359.45 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-5-phenylpentanoic acid is sourced from PubChem (CID 120690180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).