(2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]hexanoic acid

C13H19ClN2O3S — CID 107145690

IUPAC(2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)NC(C)c1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C13H19ClN2O3S/c1-3-4-5-9(12(17)18)16-13(19)15-8(2)10-6-7-11(14)20-10/h6-9H,3-5H2,1-2H3,(H,17,18)(H2,15,16,19)/t8?,9-/m0/s1
InChIKeyVEWHLMCCXWFUAI-GKAPJAKFSA-N
MW318.83 g/mol
LogP3.41
Rot. Bonds7

About (2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]hexanoic acid

(2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]hexanoic acid (PubChem CID 107145690) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is (2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]hexanoic acid
PubChem CID107145690
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name(2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)NC(C)c1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C13H19ClN2O3S/c1-3-4-5-9(12(17)18)16-13(19)15-8(2)10-6-7-11(14)20-10/h6-9H,3-5H2,1-2H3,(H,17,18)(H2,15,16,19)/t8?,9-/m0/s1
InChIKeyVEWHLMCCXWFUAI-GKAPJAKFSA-N
XLogP3.41
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]hexanoic acid (CID 107145690) is (2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]hexanoic acid is CCCC[C@H](NC(=O)NC(C)c1ccc(Cl)s1)C(=O)O.
What is the InChIKey of (2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]hexanoic acid?
The InChIKey is VEWHLMCCXWFUAI-GKAPJAKFSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-3-4-5-9(12(17)18)16-13(19)15-8(2)10-6-7-11(14)20-10/h6-9H,3-5H2,1-2H3,(H,17,18)(H2,15,16,19)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]hexanoic acid?
(2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]hexanoic acid has a molecular weight of 318.83 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 107145690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).