3-[4-(5-bromothiophen-2-yl)butanoylamino]propanoic acid

C11H14BrNO3S — CID 43354897

IUPAC3-[4-(5-bromothiophen-2-yl)butanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCCc1ccc(Br)s1
InChIInChI=1S/C11H14BrNO3S/c12-9-5-4-8(17-9)2-1-3-10(14)13-7-6-11(15)16/h4-5H,1-3,6-7H2,(H,13,14)(H,15,16)
InChIKeyZHSGCYYRARYPTN-UHFFFAOYSA-N
MW320.21 g/mol
LogP2.42
Rot. Bonds7

About 3-[4-(5-bromothiophen-2-yl)butanoylamino]propanoic acid

3-[4-(5-bromothiophen-2-yl)butanoylamino]propanoic acid (PubChem CID 43354897) has the molecular formula C11H14BrNO3S and a molecular weight of 320.21 g/mol. Its IUPAC name is 3-[4-(5-bromothiophen-2-yl)butanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-(5-bromothiophen-2-yl)butanoylamino]propanoic acid
PubChem CID43354897
Molecular FormulaC11H14BrNO3S
Molecular Weight320.21 g/mol
Exact Mass318.99
IUPAC Name3-[4-(5-bromothiophen-2-yl)butanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCCc1ccc(Br)s1
InChIInChI=1S/C11H14BrNO3S/c12-9-5-4-8(17-9)2-1-3-10(14)13-7-6-11(15)16/h4-5H,1-3,6-7H2,(H,13,14)(H,15,16)
InChIKeyZHSGCYYRARYPTN-UHFFFAOYSA-N
XLogP2.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-bromothiophen-2-yl)-N-[3-(methylamino)propyl]butanamide;hydrochloride
CID 119433779
4-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylbutanoic acid
CID 81063121
5-[(5-bromothiophen-2-yl)methylamino]-5-oxopentanoic acid
CID 61011624
4-(5-bromothiophen-2-yl)-N-(2-hydroxybutyl)butanamide
CID 113492709
4-(5-bromothiophen-2-yl)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide
CID 115701308
4-(5-bromothiophen-2-yl)-N-[2-(cyclopropylamino)-2-oxoethyl]butanamide
CID 18163868
4-(5-bromothiophen-2-yl)-N-(3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119394190
4-(5-bromothiophen-2-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide
CID 107846274
N-[2-(5-bromothiophen-2-yl)ethyl]-4-methylpentanamide
CID 86918398
4-[3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropyl]benzoic acid
CID 119182566
N-[(5-bromothiophen-2-yl)methyl]-4-thiophen-2-ylbutanamide
CID 32774203
4-(5-bromothiophen-2-yl)-N-(piperidin-3-ylmethyl)butanamide
CID 119464147

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromothiophen-2-yl)butanoylamino]propanoic acid?
The IUPAC name of 3-[4-(5-bromothiophen-2-yl)butanoylamino]propanoic acid (CID 43354897) is 3-[4-(5-bromothiophen-2-yl)butanoylamino]propanoic acid.
What is the SMILES notation for 3-[4-(5-bromothiophen-2-yl)butanoylamino]propanoic acid?
The canonical SMILES for 3-[4-(5-bromothiophen-2-yl)butanoylamino]propanoic acid is O=C(O)CCNC(=O)CCCc1ccc(Br)s1.
What is the InChIKey of 3-[4-(5-bromothiophen-2-yl)butanoylamino]propanoic acid?
The InChIKey is ZHSGCYYRARYPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3S/c12-9-5-4-8(17-9)2-1-3-10(14)13-7-6-11(15)16/h4-5H,1-3,6-7H2,(H,13,14)(H,15,16).
What are the key properties of 3-[4-(5-bromothiophen-2-yl)butanoylamino]propanoic acid?
3-[4-(5-bromothiophen-2-yl)butanoylamino]propanoic acid has a molecular weight of 320.21 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromothiophen-2-yl)butanoylamino]propanoic acid is sourced from PubChem (CID 43354897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).