2-[4-[5-(3-phenylpropyl)thiophen-2-yl]butanoylamino]acetic acid

C19H23NO3S — CID 15667481

IUPAC2-[4-[5-(3-phenylpropyl)thiophen-2-yl]butanoylamino]acetic acid
SMILESO=C(O)CNC(=O)CCCc1ccc(CCCc2ccccc2)s1
InChIInChI=1S/C19H23NO3S/c21-18(20-14-19(22)23)11-5-10-17-13-12-16(24-17)9-4-8-15-6-2-1-3-7-15/h1-3,6-7,12-13H,4-5,8-11,14H2,(H,20,21)(H,22,23)
InChIKeyTXRNNHFUPRZQHF-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.45
Rot. Bonds10

About 2-[4-[5-(3-phenylpropyl)thiophen-2-yl]butanoylamino]acetic acid

2-[4-[5-(3-phenylpropyl)thiophen-2-yl]butanoylamino]acetic acid (PubChem CID 15667481) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 2-[4-[5-(3-phenylpropyl)thiophen-2-yl]butanoylamino]acetic acid.

Molecular Properties

Compound Name2-[4-[5-(3-phenylpropyl)thiophen-2-yl]butanoylamino]acetic acid
PubChem CID15667481
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name2-[4-[5-(3-phenylpropyl)thiophen-2-yl]butanoylamino]acetic acid
SMILESO=C(O)CNC(=O)CCCc1ccc(CCCc2ccccc2)s1
InChIInChI=1S/C19H23NO3S/c21-18(20-14-19(22)23)11-5-10-17-13-12-16(24-17)9-4-8-15-6-2-1-3-7-15/h1-3,6-7,12-13H,4-5,8-11,14H2,(H,20,21)(H,22,23)
InChIKeyTXRNNHFUPRZQHF-UHFFFAOYSA-N
XLogP3.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(3-phenylpropyl)thiophen-2-yl]butanoylamino]acetic acid?
The IUPAC name of 2-[4-[5-(3-phenylpropyl)thiophen-2-yl]butanoylamino]acetic acid (CID 15667481) is 2-[4-[5-(3-phenylpropyl)thiophen-2-yl]butanoylamino]acetic acid.
What is the SMILES notation for 2-[4-[5-(3-phenylpropyl)thiophen-2-yl]butanoylamino]acetic acid?
The canonical SMILES for 2-[4-[5-(3-phenylpropyl)thiophen-2-yl]butanoylamino]acetic acid is O=C(O)CNC(=O)CCCc1ccc(CCCc2ccccc2)s1.
What is the InChIKey of 2-[4-[5-(3-phenylpropyl)thiophen-2-yl]butanoylamino]acetic acid?
The InChIKey is TXRNNHFUPRZQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c21-18(20-14-19(22)23)11-5-10-17-13-12-16(24-17)9-4-8-15-6-2-1-3-7-15/h1-3,6-7,12-13H,4-5,8-11,14H2,(H,20,21)(H,22,23).
What are the key properties of 2-[4-[5-(3-phenylpropyl)thiophen-2-yl]butanoylamino]acetic acid?
2-[4-[5-(3-phenylpropyl)thiophen-2-yl]butanoylamino]acetic acid has a molecular weight of 345.46 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(3-phenylpropyl)thiophen-2-yl]butanoylamino]acetic acid is sourced from PubChem (CID 15667481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).