4-[4-(5-methylthiophen-2-yl)butanoylamino]-5-phenylpentanoic acid

C20H25NO3S — CID 120547335

IUPAC4-[4-(5-methylthiophen-2-yl)butanoylamino]-5-phenylpentanoic acid
SMILESCc1ccc(CCCC(=O)NC(CCC(=O)O)Cc2ccccc2)s1
InChIInChI=1S/C20H25NO3S/c1-15-10-12-18(25-15)8-5-9-19(22)21-17(11-13-20(23)24)14-16-6-3-2-4-7-16/h2-4,6-7,10,12,17H,5,8-9,11,13-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyCVLJWJJXLLMRNL-UHFFFAOYSA-N
MW359.49 g/mol
LogP3.97
Rot. Bonds10

About 4-[4-(5-methylthiophen-2-yl)butanoylamino]-5-phenylpentanoic acid

4-[4-(5-methylthiophen-2-yl)butanoylamino]-5-phenylpentanoic acid (PubChem CID 120547335) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is 4-[4-(5-methylthiophen-2-yl)butanoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[4-(5-methylthiophen-2-yl)butanoylamino]-5-phenylpentanoic acid
PubChem CID120547335
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name4-[4-(5-methylthiophen-2-yl)butanoylamino]-5-phenylpentanoic acid
SMILESCc1ccc(CCCC(=O)NC(CCC(=O)O)Cc2ccccc2)s1
InChIInChI=1S/C20H25NO3S/c1-15-10-12-18(25-15)8-5-9-19(22)21-17(11-13-20(23)24)14-16-6-3-2-4-7-16/h2-4,6-7,10,12,17H,5,8-9,11,13-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyCVLJWJJXLLMRNL-UHFFFAOYSA-N
XLogP3.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(5-chlorothiophen-2-yl)propanoylamino]-5-phenylpentanoic acid
CID 120546600
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
5-phenyl-4-[(2-phenylacetyl)amino]pentanoic acid
CID 120547336
N-(1-aminohexan-2-yl)-4-(5-methylthiophen-2-yl)butanamide;hydrochloride
CID 119668327
4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid
CID 120546684
4-[3-(4-chlorothiophen-2-yl)propanoylamino]-5-phenylpentanoic acid
CID 120546620
4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-5-phenylpentanoic acid
CID 120690180
5-phenyl-4-[[2-[(2-phenylacetyl)amino]acetyl]amino]pentanoic acid
CID 120547172
5-phenyl-4-[(2-thiophen-3-ylacetyl)amino]pentanoic acid
CID 120547119
(4R)-4-[[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-5-phenylpentanoic acid
CID 122210174
4-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-phenylpentanoic acid
CID 120546957
4-[3-(3-methoxyphenyl)propanoylamino]-5-phenylpentanoic acid
CID 120546697

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-methylthiophen-2-yl)butanoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[4-(5-methylthiophen-2-yl)butanoylamino]-5-phenylpentanoic acid (CID 120547335) is 4-[4-(5-methylthiophen-2-yl)butanoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[4-(5-methylthiophen-2-yl)butanoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[4-(5-methylthiophen-2-yl)butanoylamino]-5-phenylpentanoic acid is Cc1ccc(CCCC(=O)NC(CCC(=O)O)Cc2ccccc2)s1.
What is the InChIKey of 4-[4-(5-methylthiophen-2-yl)butanoylamino]-5-phenylpentanoic acid?
The InChIKey is CVLJWJJXLLMRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-15-10-12-18(25-15)8-5-9-19(22)21-17(11-13-20(23)24)14-16-6-3-2-4-7-16/h2-4,6-7,10,12,17H,5,8-9,11,13-14H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-[4-(5-methylthiophen-2-yl)butanoylamino]-5-phenylpentanoic acid?
4-[4-(5-methylthiophen-2-yl)butanoylamino]-5-phenylpentanoic acid has a molecular weight of 359.49 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-methylthiophen-2-yl)butanoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 120547335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).