3-[4-[[2-(thian-4-yl)acetyl]amino]phenyl]propanoic acid

C16H21NO3S — CID 83136913

IUPAC3-[4-[[2-(thian-4-yl)acetyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)CC2CCSCC2)cc1
InChIInChI=1S/C16H21NO3S/c18-15(11-13-7-9-21-10-8-13)17-14-4-1-12(2-5-14)3-6-16(19)20/h1-2,4-5,13H,3,6-11H2,(H,17,18)(H,19,20)
InChIKeyGYAHIINQXWGVRB-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.18
Rot. Bonds6

About 3-[4-[[2-(thian-4-yl)acetyl]amino]phenyl]propanoic acid

3-[4-[[2-(thian-4-yl)acetyl]amino]phenyl]propanoic acid (PubChem CID 83136913) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 3-[4-[[2-(thian-4-yl)acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(thian-4-yl)acetyl]amino]phenyl]propanoic acid
PubChem CID83136913
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name3-[4-[[2-(thian-4-yl)acetyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)CC2CCSCC2)cc1
InChIInChI=1S/C16H21NO3S/c18-15(11-13-7-9-21-10-8-13)17-14-4-1-12(2-5-14)3-6-16(19)20/h1-2,4-5,13H,3,6-11H2,(H,17,18)(H,19,20)
InChIKeyGYAHIINQXWGVRB-UHFFFAOYSA-N
XLogP3.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(2-piperidin-3-ylacetyl)amino]phenyl]propanoic acid
CID 115340003
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3-[4-(thian-4-yl)phenyl]propanoic acid
CID 117379775
3-[4-(cyclobutylmethylcarbamoylamino)phenyl]propanoic acid
CID 115340644
3-[4-[(2-aminoacetyl)amino]phenyl]propanoic acid;hydrochloride
CID 54611935
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CID 110857463
N-(3-amino-4-fluorophenyl)-2-(thian-4-yl)acetamide
CID 83146084
N-[3-(chloromethyl)phenyl]-2-(thian-4-yl)acetamide
CID 83138099
N-(3-amino-4-chlorophenyl)-2-(thian-4-yl)acetamide
CID 83144848
N-(4-bromo-3-fluorophenyl)-2-(thian-4-yl)acetamide
CID 80709494
2-cyclopropyl-N-phenylacetamide
CID 60753326
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CID 119252599

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(thian-4-yl)acetyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(thian-4-yl)acetyl]amino]phenyl]propanoic acid (CID 83136913) is 3-[4-[[2-(thian-4-yl)acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(thian-4-yl)acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(thian-4-yl)acetyl]amino]phenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)CC2CCSCC2)cc1.
What is the InChIKey of 3-[4-[[2-(thian-4-yl)acetyl]amino]phenyl]propanoic acid?
The InChIKey is GYAHIINQXWGVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c18-15(11-13-7-9-21-10-8-13)17-14-4-1-12(2-5-14)3-6-16(19)20/h1-2,4-5,13H,3,6-11H2,(H,17,18)(H,19,20).
What are the key properties of 3-[4-[[2-(thian-4-yl)acetyl]amino]phenyl]propanoic acid?
3-[4-[[2-(thian-4-yl)acetyl]amino]phenyl]propanoic acid has a molecular weight of 307.41 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(thian-4-yl)acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 83136913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).