3-[1-(5-chlorothiophen-2-yl)ethyl-propan-2-ylamino]propanoic acid

C12H18ClNO2S — CID 65057261

IUPAC3-[1-(5-chlorothiophen-2-yl)ethyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(C)c1ccc(Cl)s1
InChIInChI=1S/C12H18ClNO2S/c1-8(2)14(7-6-12(15)16)9(3)10-4-5-11(13)17-10/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)
InChIKeyFVFUNURIHXMXOR-UHFFFAOYSA-N
MW275.80 g/mol
LogP3.65
Rot. Bonds6

About 3-[1-(5-chlorothiophen-2-yl)ethyl-propan-2-ylamino]propanoic acid

3-[1-(5-chlorothiophen-2-yl)ethyl-propan-2-ylamino]propanoic acid (PubChem CID 65057261) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 3-[1-(5-chlorothiophen-2-yl)ethyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-chlorothiophen-2-yl)ethyl-propan-2-ylamino]propanoic acid
PubChem CID65057261
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name3-[1-(5-chlorothiophen-2-yl)ethyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(C)c1ccc(Cl)s1
InChIInChI=1S/C12H18ClNO2S/c1-8(2)14(7-6-12(15)16)9(3)10-4-5-11(13)17-10/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)
InChIKeyFVFUNURIHXMXOR-UHFFFAOYSA-N
XLogP3.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-chlorothiophen-2-yl)ethyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[1-(5-chlorothiophen-2-yl)ethyl-propan-2-ylamino]propanoic acid (CID 65057261) is 3-[1-(5-chlorothiophen-2-yl)ethyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[1-(5-chlorothiophen-2-yl)ethyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[1-(5-chlorothiophen-2-yl)ethyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(C)c1ccc(Cl)s1.
What is the InChIKey of 3-[1-(5-chlorothiophen-2-yl)ethyl-propan-2-ylamino]propanoic acid?
The InChIKey is FVFUNURIHXMXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-8(2)14(7-6-12(15)16)9(3)10-4-5-11(13)17-10/h4-5,8-9H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 3-[1-(5-chlorothiophen-2-yl)ethyl-propan-2-ylamino]propanoic acid?
3-[1-(5-chlorothiophen-2-yl)ethyl-propan-2-ylamino]propanoic acid has a molecular weight of 275.80 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-chlorothiophen-2-yl)ethyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 65057261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).