4-[3-(4-chlorothiophen-2-yl)propanoylamino]-5-phenylpentanoic acid

C18H20ClNO3S — CID 120546620

IUPAC4-[3-(4-chlorothiophen-2-yl)propanoylamino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)CCc1cc(Cl)cs1
InChIInChI=1S/C18H20ClNO3S/c19-14-11-16(24-12-14)7-8-17(21)20-15(6-9-18(22)23)10-13-4-2-1-3-5-13/h1-5,11-12,15H,6-10H2,(H,20,21)(H,22,23)
InChIKeyQAAPNHUMGBUNNN-UHFFFAOYSA-N
MW365.88 g/mol
LogP3.93
Rot. Bonds9

About 4-[3-(4-chlorothiophen-2-yl)propanoylamino]-5-phenylpentanoic acid

4-[3-(4-chlorothiophen-2-yl)propanoylamino]-5-phenylpentanoic acid (PubChem CID 120546620) has the molecular formula C18H20ClNO3S and a molecular weight of 365.88 g/mol. Its IUPAC name is 4-[3-(4-chlorothiophen-2-yl)propanoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[3-(4-chlorothiophen-2-yl)propanoylamino]-5-phenylpentanoic acid
PubChem CID120546620
Molecular FormulaC18H20ClNO3S
Molecular Weight365.88 g/mol
Exact Mass365.09
IUPAC Name4-[3-(4-chlorothiophen-2-yl)propanoylamino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)CCc1cc(Cl)cs1
InChIInChI=1S/C18H20ClNO3S/c19-14-11-16(24-12-14)7-8-17(21)20-15(6-9-18(22)23)10-13-4-2-1-3-5-13/h1-5,11-12,15H,6-10H2,(H,20,21)(H,22,23)
InChIKeyQAAPNHUMGBUNNN-UHFFFAOYSA-N
XLogP3.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.88
LogP ≤ 53.93
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
3-[3-(4-chlorothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid
CID 119166898
5-phenyl-4-[(2-phenylacetyl)amino]pentanoic acid
CID 120547336
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-5-phenylpentanoic acid
CID 120690180
5-phenyl-4-[(2-thiophen-3-ylacetyl)amino]pentanoic acid
CID 120547119
4-[3-(3-methoxyphenyl)propanoylamino]-5-phenylpentanoic acid
CID 120546697
4-[4-(5-methylthiophen-2-yl)butanoylamino]-5-phenylpentanoic acid
CID 120547335
(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid
CID 119366912
5-phenyl-4-[[2-[(2-phenylacetyl)amino]acetyl]amino]pentanoic acid
CID 120547172
4-[(2,5-dichlorothiophene-3-carbonyl)amino]-5-phenylpentanoic acid
CID 120547272
4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid
CID 120546684

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorothiophen-2-yl)propanoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[3-(4-chlorothiophen-2-yl)propanoylamino]-5-phenylpentanoic acid (CID 120546620) is 4-[3-(4-chlorothiophen-2-yl)propanoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[3-(4-chlorothiophen-2-yl)propanoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[3-(4-chlorothiophen-2-yl)propanoylamino]-5-phenylpentanoic acid is O=C(O)CCC(Cc1ccccc1)NC(=O)CCc1cc(Cl)cs1.
What is the InChIKey of 4-[3-(4-chlorothiophen-2-yl)propanoylamino]-5-phenylpentanoic acid?
The InChIKey is QAAPNHUMGBUNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3S/c19-14-11-16(24-12-14)7-8-17(21)20-15(6-9-18(22)23)10-13-4-2-1-3-5-13/h1-5,11-12,15H,6-10H2,(H,20,21)(H,22,23).
What are the key properties of 4-[3-(4-chlorothiophen-2-yl)propanoylamino]-5-phenylpentanoic acid?
4-[3-(4-chlorothiophen-2-yl)propanoylamino]-5-phenylpentanoic acid has a molecular weight of 365.88 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorothiophen-2-yl)propanoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 120546620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).