3-[4-(5-chlorothiophen-2-yl)butylcarbamoylamino]propanoic acid

C12H17ClN2O3S — CID 122013691

IUPAC3-[4-(5-chlorothiophen-2-yl)butylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCCCCc1ccc(Cl)s1
InChIInChI=1S/C12H17ClN2O3S/c13-10-5-4-9(19-10)3-1-2-7-14-12(18)15-8-6-11(16)17/h4-5H,1-3,6-8H2,(H,16,17)(H2,14,15,18)
InChIKeyCRKZHALDUPNCTR-UHFFFAOYSA-N
MW304.80 g/mol
LogP2.50
Rot. Bonds8

About 3-[4-(5-chlorothiophen-2-yl)butylcarbamoylamino]propanoic acid

3-[4-(5-chlorothiophen-2-yl)butylcarbamoylamino]propanoic acid (PubChem CID 122013691) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is 3-[4-(5-chlorothiophen-2-yl)butylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-(5-chlorothiophen-2-yl)butylcarbamoylamino]propanoic acid
PubChem CID122013691
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Name3-[4-(5-chlorothiophen-2-yl)butylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCCCCc1ccc(Cl)s1
InChIInChI=1S/C12H17ClN2O3S/c13-10-5-4-9(19-10)3-1-2-7-14-12(18)15-8-6-11(16)17/h4-5H,1-3,6-8H2,(H,16,17)(H2,14,15,18)
InChIKeyCRKZHALDUPNCTR-UHFFFAOYSA-N
XLogP2.50
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 43446917
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2-[[2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]acetyl]amino]acetic acid
CID 106039693
3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid
CID 104889314
2-(5-chlorothiophen-2-yl)ethylcarbamic acid
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3-[4-(5-bromothiophen-2-yl)butanoylamino]propanoic acid
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4-[2-(5-chlorothiophen-2-yl)ethylsulfamoyl]butanoic acid
CID 106033208
7-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]heptanoic acid
CID 61440245
9-(5-chlorothiophen-2-yl)nonanoate
CID 7038793
3-[[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 106040031
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]urea
CID 87002686

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chlorothiophen-2-yl)butylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[4-(5-chlorothiophen-2-yl)butylcarbamoylamino]propanoic acid (CID 122013691) is 3-[4-(5-chlorothiophen-2-yl)butylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[4-(5-chlorothiophen-2-yl)butylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[4-(5-chlorothiophen-2-yl)butylcarbamoylamino]propanoic acid is O=C(O)CCNC(=O)NCCCCc1ccc(Cl)s1.
What is the InChIKey of 3-[4-(5-chlorothiophen-2-yl)butylcarbamoylamino]propanoic acid?
The InChIKey is CRKZHALDUPNCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c13-10-5-4-9(19-10)3-1-2-7-14-12(18)15-8-6-11(16)17/h4-5H,1-3,6-8H2,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[4-(5-chlorothiophen-2-yl)butylcarbamoylamino]propanoic acid?
3-[4-(5-chlorothiophen-2-yl)butylcarbamoylamino]propanoic acid has a molecular weight of 304.80 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chlorothiophen-2-yl)butylcarbamoylamino]propanoic acid is sourced from PubChem (CID 122013691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).