4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-5-phenylpentanoic acid

C20H24N2O4S — CID 120547255

IUPAC4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-5-phenylpentanoic acid
SMILESCC(=O)NC(CC(=O)NC(CCC(=O)O)Cc1ccccc1)c1cccs1
InChIInChI=1S/C20H24N2O4S/c1-14(23)21-17(18-8-5-11-27-18)13-19(24)22-16(9-10-20(25)26)12-15-6-3-2-4-7-15/h2-8,11,16-17H,9-10,12-13H2,1H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyUNMLNEDGMMQWQK-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.91
Rot. Bonds10

About 4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-5-phenylpentanoic acid

4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-5-phenylpentanoic acid (PubChem CID 120547255) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-5-phenylpentanoic acid
PubChem CID120547255
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-5-phenylpentanoic acid
SMILESCC(=O)NC(CC(=O)NC(CCC(=O)O)Cc1ccccc1)c1cccs1
InChIInChI=1S/C20H24N2O4S/c1-14(23)21-17(18-8-5-11-27-18)13-19(24)22-16(9-10-20(25)26)12-15-6-3-2-4-7-15/h2-8,11,16-17H,9-10,12-13H2,1H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyUNMLNEDGMMQWQK-UHFFFAOYSA-N
XLogP2.91
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-acetamido-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide
CID 42010956
3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
CID 43360839
4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-5-phenylpentanoic acid
CID 120690180
4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
CID 43355028
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
5-phenyl-4-[(2-phenylacetyl)amino]pentanoic acid
CID 120547336
(2S)-2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4-hydroxybutanoic acid
CID 107821614
3-acetamido-N-ethyl-3-thiophen-2-ylpropanamide
CID 47137622
4-amino-N-(2-phenyl-1-thiophen-2-ylethyl)pentanamide
CID 120563010
4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid
CID 120546684
(3S)-3-acetamido-N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-thiophen-2-ylpropanamide
CID 29418275
methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]propanoate
CID 60712518

Frequently Asked Questions

What is the IUPAC name of 4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-5-phenylpentanoic acid (CID 120547255) is 4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-5-phenylpentanoic acid is CC(=O)NC(CC(=O)NC(CCC(=O)O)Cc1ccccc1)c1cccs1.
What is the InChIKey of 4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-5-phenylpentanoic acid?
The InChIKey is UNMLNEDGMMQWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-14(23)21-17(18-8-5-11-27-18)13-19(24)22-16(9-10-20(25)26)12-15-6-3-2-4-7-15/h2-8,11,16-17H,9-10,12-13H2,1H3,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-5-phenylpentanoic acid?
4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-5-phenylpentanoic acid has a molecular weight of 388.49 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-5-phenylpentanoic acid is sourced from PubChem (CID 120547255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).